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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:54 UTC
Update Date2019-07-23 06:11:25 UTC
HMDB IDHMDB0032635
Secondary Accession Numbers
  • HMDB32635
Metabolite Identification
Common NameN,N-Diethylbenzeneacetamide
DescriptionN,N-Diethylbenzeneacetamide, also known as DEPA or N,N-diethyl phenylacetamide, belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. N,N-Diethylbenzeneacetamide is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, N,N-diethylbenzeneacetamide has been detected, but not quantified in, green vegetables. This could make N,N-diethylbenzeneacetamide a potential biomarker for the consumption of these foods.
Structure
Data?1563862285
Synonyms
ValueSource
DEPAKegg
Benzeneacetamide, N,N-diethyl- (9ci)HMDB
N,N-Diethyl phenylacetamideHMDB
N,N-Diethyl-2-phenyl-acetamideHMDB
N,N-Diethyl-2-phenylacetamideHMDB
N,N-Diethyl-benzeneacetamideHMDB
N,N-Diethylbenzeneacetamide, 9ciHMDB
N,N-DiethylphenylacetamideHMDB
NN-Diethyl-benzeneacetamideHMDB
Phenyl-N, N-diethylacetamideHMDB
Phenyl-N,N-diethylacetamideHMDB
Diethyl phenyl acetamideMeSH
Chemical FormulaC12H17NO
Average Molecular Weight191.2695
Monoisotopic Molecular Weight191.131014171
IUPAC NameN,N-diethyl-2-phenylacetamide
Traditional NameDEPA
CAS Registry Number2431-96-1
SMILES
CCN(CC)C(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChI KeyUXDAWVUDZLBBAM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetamides
Direct ParentPhenylacetamides
Alternative Parents
Substituents
  • Phenylacetamide
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point86 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.40Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.15 g/LALOGPS
logP2.01ALOGPS
logP1.97ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity58.48 m³·mol⁻¹ChemAxon
Polarizability22.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-2dba1a3e0a4b8076ef94Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0006-3923300011-afec0486fdd9d8a69283Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-0900000000-9d694b7750da7dd40791Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-2900000000-4d9c6ad71c6ddd203611Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-9100000000-9d09f245dc46c5d0e26dSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-9000000000-3f209cd77a0444eec8d1Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-9000000000-e154c22821fd0056a97cSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0006-3923300011-afec0486fdd9d8a69283Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-5ec9caad3edd56a566a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-7900000000-88757f2d280019f5da30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-174adbe61cffa4d6e6e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-c28ee9301e6d92df9811Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-6900000000-144d15398fdd278aeaccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-782c5bd848825aedec07Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010579
KNApSAcK IDNot Available
Chemspider ID16161
KEGG Compound IDC10938
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17076
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .