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    Chemistry

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    Also known as: 61337-88-0, 2-(4-methyl-2-phenylpiperazin-1-yl)nicotinonitrile, 1-(3-cyano-2-pyridyl)-4-methyl-2-phenylpiperazine, 1-(3-cyanopyridyl-2)-2-phenyl-4-methylpyperazine, Schembl1711576, Dtxsid40432063
    Molecular Formula
    C17H18N4
    Molecular Weight
    278.35  g/mol
    InChI Key
    DHUHYBBSQWQGSN-UHFFFAOYSA-N
    CAS 61337-88-0
    1 2D Structure

    CAS 61337-88-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile
    2.1.2 InChI
    InChI=1S/C17H18N4/c1-20-10-11-21(17-15(12-18)8-5-9-19-17)16(13-20)14-6-3-2-4-7-14/h2-9,16H,10-11,13H2,1H3
    2.1.3 InChI Key
    DHUHYBBSQWQGSN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1CCN(C(C1)C2=CC=CC=C2)C3=C(C=CC=N3)C#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 61337-88-0

    2. 2-(4-methyl-2-phenylpiperazin-1-yl)nicotinonitrile

    3. 1-(3-cyano-2-pyridyl)-4-methyl-2-phenylpiperazine

    4. 1-(3-cyanopyridyl-2)-2-phenyl-4-methylpyperazine

    5. Schembl1711576

    6. Dtxsid40432063

    7. Akos000181887

    8. Akos022175343

    9. Z281815424

    10. Tert-butyl5-fluorospiro[indoline-3,4'-piperidine]-1-carboxylate

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 278.35 g/mol
    Molecular Formula C17H18N4
    XLogP32.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area43.2
    Heavy Atom Count21
    Formal Charge0
    Complexity382
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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