N1-(2-METHOXY-4-METHYLBENZYL)-N2-(2-(PYRIDIN-2-YL) ETHYL)OXALAMIDE (CHEM006472)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:14:10 UTC
Update Date2026-04-06 11:01:23 UTC
Accession NumberCHEM006472
Identification
Common NameN1-(2-METHOXY-4-METHYLBENZYL)-N2-(2-(PYRIDIN-2-YL) ETHYL)OXALAMIDE
ClassSmall Molecule
DescriptionN1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC18H21N3O3
Average Molecular Mass327.378 g/mol
Monoisotopic Mass327.158 g/mol
CAS Registry Number745047-97-6
IUPAC NameN-[(2-methoxy-4-methylphenyl)methyl]-N'-[2-(pyridin-2-yl)ethyl]ethanediamide
Traditional NameN-[(2-methoxy-4-methylphenyl)methyl]-N'-[2-(pyridin-2-yl)ethyl]ethanediamide
SMILESCOC1=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=CC(C)=C1
InChI IdentifierInChI=1S/C18H21N3O3/c1-13-6-7-14(16(11-13)24-2)12-21-18(23)17(22)20-10-8-15-5-3-4-9-19-15/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,22)(H,21,23)
InChI KeyDWXUCYSOIKPLJM-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
  • 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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.054 g/LALOGPS
logP1.75ALOGPS
logP1.48ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.22ChemAxon
pKa (Strongest Basic)4.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.32 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity90.63 m³·mol⁻¹ChemAxon
Polarizability35.83 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052s-2920000000-3caab1d6731b9a3750f6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0914000000-a769cc99060f8374d363Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0900000000-3d9a4bd6797c268b03f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-3900000000-eba40cad1051c51ac80bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0916000000-293727dbac6f878e5b74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1921000000-66c046b4fb74099c4ad5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9710000000-19d8d75f566fd3d1683eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0609000000-d0495c6a0a047f479053Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0901000000-fc596f30de597ae2c964Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059i-2900000000-9e835572ff2454d7463bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2309000000-58a931db6ffee2000dffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-8901000000-4a19170ebd5e9cd07340Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9303000000-16610de5398159307e94Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032383
FooDB IDFDB009802
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9396174
ChEBI IDNot Available
PubChem Compound ID11221120
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.