Showing Compound Card for Tebufenozide (CDB006253)

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Record Information
Version1.0
Created at2020-07-28 20:23:00 UTC
Updated at2020-11-18 16:40:16 UTC
CannabisDB IDCDB006253
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTebufenozide
DescriptionTebufenozide belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. Based on a literature review a small amount of articles have been published on Tebufenozide.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,5-Dimethylbenzoic acid 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazideChEBI
N'-(t-butyl)-n'-(3,5-dimethylbenzoyl)-N-(4-ethylbenzoyl)hydrazineChEBI
3,5-Dimethylbenzoate 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazideGenerator
MimicMeSH
Chemical FormulaC22H28N2O2
Average Molecular Weight352.4699
Monoisotopic Molecular Weight352.21507815
IUPAC NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-4-ethylbenzohydrazide
Traditional NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-4-ethylbenzohydrazide
CAS Registry Number112410-23-8
SMILES
CCC1=CC=C(C=C1)C(=O)NN(C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C
InChI Identifier
InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
InChI KeyQYPNKSZPJQQLRK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids and derivatives
Alternative Parents
Substituents
  • Benzoic acid or derivatives
  • M-xylene
  • Xylene
  • Benzoyl
  • Carboxylic acid hydrazide
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point191-191.5°CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4ALOGPS
logP5.35ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)10.13ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.41 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity107.1 m³·mol⁻¹ChemAxon
Polarizability40.69 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTebufenozide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTebufenozide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 21V, positivesplash10-0002-0790000000-05a2830262be2c6762b72020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 31V, positivesplash10-001i-0900000000-219ca556029f08b846b82020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 42V, positivesplash10-001i-0900000000-ce776ad1ef28aaaeda502020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 52V, positivesplash10-053r-0900000000-1ce18580c7acb70403ba2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 10V, positivesplash10-000t-0690000000-286df98e7ddc638cd7882020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 63V, positivesplash10-0a59-1900000000-4fa65caa3887b75922772020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 24V, positivesplash10-0002-0090000000-8da3726894472c4e486a2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 24V, negativesplash10-0002-0900000000-b7f517825db415de58732020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 10V, negativesplash10-0udi-0009000000-3fcabe3b2a5f718be8652020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 21V, negativesplash10-0002-0901000000-19e98e29e6f11e73c0252020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 31V, negativesplash10-0002-0900000000-5a86836cd344a04e90522020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 42V, negativesplash10-0002-0900000000-efc8d7b95a5a735e918c2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 52V, negativesplash10-0002-0900000000-7292333b8be0f9c2cd5b2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-052b-0900000000-1863fee6ed42be1a61be2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0002-0900000000-24a9ab291af09895687a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0002-0900000000-efc8d7b95a5a735e918c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0a4j-0900000000-34c3aa26ec167a0376db2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-0a4j-0900000000-e5d0c2b8f0a4e93885542021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0002-0900000000-7292333b8be0f9c2cd5b2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0439000000-3386e497d8b7ebab54912016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0943000000-d80795439b81389abaf42016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0569-8900000000-48b41f53a5f12b82675c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0129000000-6c182fa41378fb05fbbe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-1897000000-c510bff2883ae07d96722016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06re-6910000000-883be97fb40c164255852016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0258764
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID82870
KEGG Compound IDC18526
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTebufenozide
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID38452
References
General References
  1. Moulins JR, Blais M, Montsion K, Tully J, Mohan W, Gagnon M, McRitchie T, Kwong K, Snider N, Blais DR: Multiresidue Method of Analysis of Pesticides in Medical Cannabis. J AOAC Int. 2018 Nov 1;101(6):1948-1960. doi: 10.5740/jaoacint.17-0495. Epub 2018 May 29. [PubMed:29843862 ]