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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:54 UTC
Update Date2023-02-21 17:22:33 UTC
HMDB IDHMDB0032635
Secondary Accession Numbers
  • HMDB32635
Metabolite Identification
Common NameN,N-Diethylbenzeneacetamide
DescriptionN,N-Diethylbenzeneacetamide, also known as N,N-diethylphenylacetamide or DEPA, belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Based on a literature review very few articles have been published on N,N-Diethylbenzeneacetamide.
Structure
Data?1677000153
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 acetamideHMDB
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
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point86 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.40Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.69231661259
DarkChem[M-H]-142.59431661259
DeepCCS[M+H]+141.76630932474
DeepCCS[M-H]-139.17530932474
DeepCCS[M-2H]-174.99630932474
DeepCCS[M+Na]+150.53430932474
AllCCS[M+H]+143.032859911
AllCCS[M+H-H2O]+138.932859911
AllCCS[M+NH4]+146.832859911
AllCCS[M+Na]+147.932859911
AllCCS[M-H]-147.432859911
AllCCS[M+Na-2H]-148.332859911
AllCCS[M+HCOO]-149.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N,N-DiethylbenzeneacetamideCCN(CC)C(=O)CC1=CC=CC=C12426.5Standard polar33892256
N,N-DiethylbenzeneacetamideCCN(CC)C(=O)CC1=CC=CC=C11602.8Standard non polar33892256
N,N-DiethylbenzeneacetamideCCN(CC)C(=O)CC1=CC=CC=C11663.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N,N-Diethylbenzeneacetamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-2dba1a3e0a4b8076ef942017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N,N-Diethylbenzeneacetamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-qTof , Positive-QTOFsplash10-0006-3923300011-afec0486fdd9d8a692832017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-QQ , positive-QTOFsplash10-0006-0900000000-9d694b7750da7dd407912017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-QQ , positive-QTOFsplash10-0006-2900000000-4d9c6ad71c6ddd2036112017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-QQ , positive-QTOFsplash10-0006-9100000000-9d09f245dc46c5d0e26d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-QQ , positive-QTOFsplash10-0006-9000000000-3f209cd77a0444eec8d12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-QQ , positive-QTOFsplash10-0006-9000000000-e154c22821fd0056a97c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide , positive-QTOFsplash10-0006-3923300011-afec0486fdd9d8a692832017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 10V, Positive-QTOFsplash10-0006-2900000000-5ec9caad3edd56a566a42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 20V, Positive-QTOFsplash10-006x-7900000000-88757f2d280019f5da302015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 40V, Positive-QTOFsplash10-0006-9100000000-174adbe61cffa4d6e6e02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 10V, Negative-QTOFsplash10-0006-0900000000-c28ee9301e6d92df98112015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 20V, Negative-QTOFsplash10-006x-6900000000-144d15398fdd278aeacc2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 40V, Negative-QTOFsplash10-0006-9200000000-782c5bd848825aedec072015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 10V, Negative-QTOFsplash10-0006-3900000000-79c0a9a27d1188a614bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 20V, Negative-QTOFsplash10-0006-9300000000-c958e085730ba642bc392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 40V, Negative-QTOFsplash10-0006-9200000000-92363fcec4486a04b2062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 10V, Positive-QTOFsplash10-0006-2900000000-2e30c669d63057e617492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 20V, Positive-QTOFsplash10-006x-9100000000-dc46a25235daa0c545882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 40V, Positive-QTOFsplash10-0006-9100000000-1881a5624d0e9d6410832021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB IDFDB010579
KNApSAcK IDC00054070
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
MarkerDB IDNot Available
Good Scents 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.. .