Coronavirus Infectious Disease Ontology

Last uploaded: February 16, 2024
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    • Preferred Name

    2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
    Synonyms

    2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
    Definitions

    A tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group.
    ID

    http://purl.obolibrary.org/obo/CHEBI_77733
    charge

    0
    database_cross_reference

    CAS:52-53-9

    KEGG:C07188

    LINCS:LSM-1298

    KEGG:D02356
    formula

    C27H38N2O4
    has exact synonym

    2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
    has_obo_namespace

    chebi_ontology
    id

    CHEBI:77733
    imported from

    http://purl.obolibrary.org/obo/chebi.owl
    in subset

    http://purl.oboInOwllibrary.org/oboInOwl/chebi#3_STAR
    inchi

    InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
    inchikey

    SGTNSNPWRIOYBX-UHFFFAOYSA-N
    label

    2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
    mass

    454.60160
    monoisotopicmass

    454.28316
    notation

    CHEBI:77733
    prefLabel

    2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
    smiles

    COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
    textual definition

    A tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group.
    subClassOf

    http://purl.obolibrary.org/obo/CHEBI_35618

    http://purl.obolibrary.org/obo/CHEBI_46774

    http://purl.obolibrary.org/obo/CHEBI_18379

    http://purl.obolibrary.org/obo/CHEBI_50996
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