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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:35 UTC
Update Date2022-03-07 02:53:17 UTC
HMDB IDHMDB0032224
Secondary Accession Numbers
  • HMDB32224
Metabolite Identification
Common NameN1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide
DescriptionN1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide.
Structure
Data?1563862234
SynonymsNot Available
Chemical FormulaC18H21N3O4
Average Molecular Weight343.377
Monoisotopic Molecular Weight343.153206175
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-N'-[2-(pyridin-2-yl)ethyl]ethanediamide
Traditional NameN-[(2,4-dimethoxyphenyl)methyl]-N'-[2-(pyridin-2-yl)ethyl]ethanediamide
CAS Registry Number745047-53-4
SMILES
COC1=CC(OC)=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=C1
InChI Identifier
InChI=1S/C18H21N3O4/c1-24-15-7-6-13(16(11-15)25-2)12-21-18(23)17(22)20-10-8-14-5-3-4-9-19-14/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,22)(H,21,23)
InChI KeyHETCYFFYGYGQSP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Ether
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point123.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling PointNot AvailableNot Available
Water Solubility9270 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.895 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.062 g/LALOGPS
logP1.54ALOGPS
logP0.8ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)11.97ChemAxon
pKa (Strongest Basic)4.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.55 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity92.05 m³·mol⁻¹ChemAxon
Polarizability36.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+183.09531661259
DarkChem[M-H]-180.11631661259
DeepCCS[M+H]+185.59530932474
DeepCCS[M-H]-183.23730932474
DeepCCS[M-2H]-217.34430932474
DeepCCS[M+Na]+192.79430932474
AllCCS[M+H]+182.332859911
AllCCS[M+H-H2O]+179.232859911
AllCCS[M+NH4]+185.232859911
AllCCS[M+Na]+186.032859911
AllCCS[M-H]-183.232859911
AllCCS[M+Na-2H]-183.532859911
AllCCS[M+HCOO]-184.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamideCOC1=CC(OC)=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=C13470.6Standard polar33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamideCOC1=CC(OC)=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=C12309.8Standard non polar33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamideCOC1=CC(OC)=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=C13023.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TMS,isomer #1COC1=CC=C(CN(C(=O)C(=O)NCCC2=CC=CC=N2)[Si](C)(C)C)C(OC)=C13047.5Semi standard non polar33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TMS,isomer #1COC1=CC=C(CN(C(=O)C(=O)NCCC2=CC=CC=N2)[Si](C)(C)C)C(OC)=C12668.4Standard non polar33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TMS,isomer #2COC1=CC=C(CNC(=O)C(=O)N(CCC2=CC=CC=N2)[Si](C)(C)C)C(OC)=C13103.4Semi standard non polar33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TMS,isomer #2COC1=CC=C(CNC(=O)C(=O)N(CCC2=CC=CC=N2)[Si](C)(C)C)C(OC)=C12904.1Standard non polar33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,2TMS,isomer #1COC1=CC=C(CN(C(=O)C(=O)N(CCC2=CC=CC=N2)[Si](C)(C)C)[Si](C)(C)C)C(OC)=C12905.5Semi standard non polar33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,2TMS,isomer #1COC1=CC=C(CN(C(=O)C(=O)N(CCC2=CC=CC=N2)[Si](C)(C)C)[Si](C)(C)C)C(OC)=C12876.6Standard non polar33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TBDMS,isomer #1COC1=CC=C(CN(C(=O)C(=O)NCCC2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C(OC)=C13299.1Semi standard non polar33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TBDMS,isomer #1COC1=CC=C(CN(C(=O)C(=O)NCCC2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C(OC)=C12997.7Standard non polar33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TBDMS,isomer #2COC1=CC=C(CNC(=O)C(=O)N(CCC2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C(OC)=C13347.6Semi standard non polar33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TBDMS,isomer #2COC1=CC=C(CNC(=O)C(=O)N(CCC2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C(OC)=C13102.0Standard non polar33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,2TBDMS,isomer #1COC1=CC=C(CN(C(=O)C(=O)N(CCC2=CC=CC=N2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(OC)=C13407.8Semi standard non polar33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,2TBDMS,isomer #1COC1=CC=C(CN(C(=O)C(=O)N(CCC2=CC=CC=N2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(OC)=C13276.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ukd-2921000000-f3a8289b0c87772059ab2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 10V, Positive-QTOFsplash10-0006-0917000000-f0aa512c57844fcf5e4b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 20V, Positive-QTOFsplash10-0a4l-0900000000-6124ff3c4a38f70afd992016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 40V, Positive-QTOFsplash10-0a4i-2900000000-e228811a83794bc95ddf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 10V, Negative-QTOFsplash10-0006-0918000000-cff46ff55252a8416f322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 20V, Negative-QTOFsplash10-00dl-1932000000-7757e035454343530fad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 40V, Negative-QTOFsplash10-0fdo-6920000000-aa31cdd1a997a04020322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 10V, Positive-QTOFsplash10-0006-0906000000-598a047000e4be0d471a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 20V, Positive-QTOFsplash10-0zfr-0900000000-4e29d5196510ca54e8c32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 40V, Positive-QTOFsplash10-0pi0-2900000000-a27abdec29db2f7dfe622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 10V, Negative-QTOFsplash10-0006-2409000000-9682e60f59e550ff34fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 20V, Negative-QTOFsplash10-0006-9700000000-783665f966608757a7672021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 40V, Negative-QTOFsplash10-0006-9400000000-d60f78f3208fd62899572021-09-24Wishart 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 IDFDB009302
KNApSAcK IDNot Available
Chemspider ID9914115
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11739408
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1590351
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .