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N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide

Common Name

N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide Description

N1-(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/]”).N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide belongs to the family of Anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32383 (N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

Synonyms

Not Available Chemical Formlia

C18H21N3O3 Average Molecliar Weight

327.3776 Monoisotopic Molecliar Weight

327.158291553 IUPAC Name

N-[(2-methoxy-4-methylphenyl)methyl]-N-[2-(pyridin-2-yl)ethyl]ethanediamide Traditional Name

N-[(2-methoxy-4-methylphenyl)methyl]-N-[2-(pyridin-2-yl)ethyl]ethanediamide CAS Registry Number

745047-97-6 SMILES

COC1=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=CC(C)=C1

InChI Identifier

InChI=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 Key

DWXUCYSOIKPLJM-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Kingdom

Organic compounds Super Class

Organic acids and derivatives Class

Carboxylic acids and derivatives Sub Class

Amino acids, peptides, and analogues Direct Parent

Alpha amino acid amides Alternative Parents

  • Phenylmethylamines
  • Methoxybenzenes
  • Benzylamines
  • Anisoles
  • Toluenes
  • Alkyl aryl ethers
  • Pyridines and derivatives
  • Heteroaromatic compounds
  • Secondary carboxylic acid amides
  • Azacyclic compounds
  • Organonitrogen compounds
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Alpha-amino acid amide
  • Methoxybenzene
  • Phenylmethylamine
  • Phenol ether
  • Benzylamine
  • Anisole
  • Toluene
  • Alkyl aryl ether
  • Benzenoid
  • Pyridine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.054 mg/mLALOGPS 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 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity90.63 m3·mol-1ChemAxon Polarizability35.83 Å3ChemAxon Number of Rings2ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB009802 KNApSAcK ID

    Not Available Chemspider ID

    9396174 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32383 Metagene Link

    HMDB32383 METLIN ID

    Not Available PubChem Compound

    11221120 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Epirubicin

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). EAFUS: Everything Added to Food in the United States.. .

    PMID: 26593377