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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:30 UTC
Update Date2022-03-07 02:53:20 UTC
HMDB IDHMDB0032382
Secondary Accession Numbers
  • HMDB32382
Metabolite Identification
Common NameN1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide
DescriptionN1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-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 very few articles have been published on N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide.
Structure
Data?1563862256
SynonymsNot Available
Chemical FormulaC19H23N3O3
Average Molecular Weight341.4042
Monoisotopic Molecular Weight341.173941617
IUPAC NameN-[(2-methoxy-4-methylphenyl)methyl]-N'-[2-(5-methylpyridin-2-yl)ethyl]ethanediamide
Traditional NameN-[(2-methoxy-4-methylphenyl)methyl]-N'-[2-(5-methylpyridin-2-yl)ethyl]ethanediamide
CAS Registry Number745047-94-3
SMILES
COC1=C(CNC(=O)C(=O)NCCC2=NC=C(C)C=C2)C=CC(C)=C1
InChI Identifier
InChI=1S/C19H23N3O3/c1-13-4-6-15(17(10-13)25-3)12-22-19(24)18(23)20-9-8-16-7-5-14(2)11-21-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,23)(H,22,24)
InChI KeyGDMDCNCFVKXNAN-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
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Methylpyridine
  • Toluene
  • Monocyclic benzene moiety
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Azacycle
  • Ether
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.029 g/LALOGPS
logP2.01ALOGPS
logP1.99ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.19ChemAxon
pKa (Strongest Basic)5.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.32 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity95.67 m³·mol⁻¹ChemAxon
Polarizability38.06 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]+181.19931661259
DarkChem[M-H]-182.98231661259
DeepCCS[M+H]+190.83830932474
DeepCCS[M-H]-188.43430932474
DeepCCS[M-2H]-222.76930932474
DeepCCS[M+Na]+198.37230932474
AllCCS[M+H]+183.632859911
AllCCS[M+H-H2O]+180.532859911
AllCCS[M+NH4]+186.532859911
AllCCS[M+Na]+187.332859911
AllCCS[M-H]-185.932859911
AllCCS[M+Na-2H]-186.232859911
AllCCS[M+HCOO]-186.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamideCOC1=C(CNC(=O)C(=O)NCCC2=NC=C(C)C=C2)C=CC(C)=C13290.8Standard polar33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamideCOC1=C(CNC(=O)C(=O)NCCC2=NC=C(C)C=C2)C=CC(C)=C12262.7Standard non polar33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamideCOC1=C(CNC(=O)C(=O)NCCC2=NC=C(C)C=C2)C=CC(C)=C12968.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide,1TMS,isomer #1COC1=CC(C)=CC=C1CN(C(=O)C(=O)NCCC1=CC=C(C)C=N1)[Si](C)(C)C3001.9Semi standard non polar33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide,1TMS,isomer #1COC1=CC(C)=CC=C1CN(C(=O)C(=O)NCCC1=CC=C(C)C=N1)[Si](C)(C)C2665.7Standard non polar33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide,1TMS,isomer #2COC1=CC(C)=CC=C1CNC(=O)C(=O)N(CCC1=CC=C(C)C=N1)[Si](C)(C)C3048.8Semi standard non polar33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide,1TMS,isomer #2COC1=CC(C)=CC=C1CNC(=O)C(=O)N(CCC1=CC=C(C)C=N1)[Si](C)(C)C2861.6Standard non polar33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide,2TMS,isomer #1COC1=CC(C)=CC=C1CN(C(=O)C(=O)N(CCC1=CC=C(C)C=N1)[Si](C)(C)C)[Si](C)(C)C2887.0Semi standard non polar33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide,2TMS,isomer #1COC1=CC(C)=CC=C1CN(C(=O)C(=O)N(CCC1=CC=C(C)C=N1)[Si](C)(C)C)[Si](C)(C)C2855.4Standard non polar33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide,1TBDMS,isomer #1COC1=CC(C)=CC=C1CN(C(=O)C(=O)NCCC1=CC=C(C)C=N1)[Si](C)(C)C(C)(C)C3258.3Semi standard non polar33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide,1TBDMS,isomer #1COC1=CC(C)=CC=C1CN(C(=O)C(=O)NCCC1=CC=C(C)C=N1)[Si](C)(C)C(C)(C)C2956.4Standard non polar33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide,1TBDMS,isomer #2COC1=CC(C)=CC=C1CNC(=O)C(=O)N(CCC1=CC=C(C)C=N1)[Si](C)(C)C(C)(C)C3299.0Semi standard non polar33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide,1TBDMS,isomer #2COC1=CC(C)=CC=C1CNC(=O)C(=O)N(CCC1=CC=C(C)C=N1)[Si](C)(C)C(C)(C)C3051.5Standard non polar33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide,2TBDMS,isomer #1COC1=CC(C)=CC=C1CN(C(=O)C(=O)N(CCC1=CC=C(C)C=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3403.0Semi standard non polar33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide,2TBDMS,isomer #1COC1=CC(C)=CC=C1CN(C(=O)C(=O)N(CCC1=CC=C(C)C=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3231.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-06tr-2920000000-44cfdeb64cf5cf26314e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-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-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide 10V, Positive-QTOFsplash10-000f-0914000000-45a2faa749e8b29427422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide 20V, Positive-QTOFsplash10-0079-0900000000-3d4f9a166610eba0f8612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide 40V, Positive-QTOFsplash10-0079-2900000000-bab28d026cbe6e58ad872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide 10V, Negative-QTOFsplash10-0006-0927000000-2d6f64c7311a25f839d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide 20V, Negative-QTOFsplash10-0kg9-0931000000-4671d94f5ecce3b665cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide 40V, Negative-QTOFsplash10-0006-6910000000-e6da7bd550698d9c80a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide 10V, Positive-QTOFsplash10-0006-0609000000-b4f4bfdad0260fdd32ee2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide 20V, Positive-QTOFsplash10-007c-1902000000-1233d95a1489599556de2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide 40V, Positive-QTOFsplash10-0076-5900000000-80ac80d07962c94b872e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide 10V, Negative-QTOFsplash10-0006-1519000000-457e9339dde82efba9db2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide 20V, Negative-QTOFsplash10-0006-9801000000-8a672e14bdb4621d6b822021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide 40V, Negative-QTOFsplash10-000f-9403000000-5985873274ec6f66cd682021-09-25Wishart 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 IDFDB009801
KNApSAcK IDNot Available
Chemspider ID9385081
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11210019
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. (). EAFUS: Everything Added to Food in the United States.. .