Showing Compound Card for N,N-Dimethyl-N-(p-methoxyphenyl)formamide (CDB005715)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-04-27 16:48:27 UTC
Updated at2021-01-04 18:49:11 UTC
CannabisDB IDCDB005715
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameN,N-Dimethyl-N-(p-methoxyphenyl)formamide
DescriptionN, N-Dimethyl-N-(p-methoxyphenyl)formamide, belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides are commonly used as herbicides. N, N-Dimethyl-N-(p-methoxyphenyl)formamide is a constituent of marijuana (cannabis) smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC10H14N2O2
Average Molecular Weight194.23
Monoisotopic Molecular Weight194.1055
IUPAC NameN-[3-(dimethylamino)-4-methoxyphenyl]carboximidic acid
Traditional NameN-[3-(dimethylamino)-4-methoxyphenyl]carboximidic acid
CAS Registry NumberNot Available
SMILES
COC1=C(C=C(C=C1)N=CO)N(C)C
InChI Identifier
InChI=1S/C10H14N2O2/c1-12(2)9-6-8(11-7-13)4-5-10(9)14-3/h4-7H,1-3H3,(H,11,13)
InChI KeyVKSWYEASENNXRR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAnilides
Alternative Parents
Substituents
  • Aminophenyl ether
  • Methoxyaniline
  • Anilide
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Aniline or substituted anilines
  • Dialkylarylamine
  • N-arylamide
  • Tertiary aliphatic/aromatic amine
  • Alkyl aryl ether
  • Amino acid or derivatives
  • Carboxamide group
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Ether
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.5ALOGPS
logP1.68ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.16ChemAxon
pKa (Strongest Basic)2.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area45.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.08 m³·mol⁻¹ChemAxon
Polarizability20.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN,N-Dimethyl-N-(p-methoxyphenyl)formamide, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15436372
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21396763
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available