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    CAS 342417-01-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 342417-01-0, 4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide, 3-pyridinecarboxamide, 4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-, 6-(4-methylpiperazin-1-yl)-4-o-tolylnicotinamide, Mfcd11113419, 6-(4-methylpiperazin-1-yl)-4-(2-methylphenyl)nicotinamide
    Molecular Formula
    C18H22N4O
    Molecular Weight
    310.4  g/mol
    InChI Key
    UQTDFKWGXOVHFZ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
    2.1.2 InChI
    InChI=1S/C18H22N4O/c1-13-5-3-4-6-14(13)15-11-17(20-12-16(15)18(19)23)22-9-7-21(2)8-10-22/h3-6,11-12H,7-10H2,1-2H3,(H2,19,23)
    2.1.3 InChI Key
    UQTDFKWGXOVHFZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC=CC=C1C2=CC(=NC=C2C(=O)N)N3CCN(CC3)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 342417-01-0

    2. 4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide

    3. 3-pyridinecarboxamide, 4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-

    4. 6-(4-methylpiperazin-1-yl)-4-o-tolylnicotinamide

    5. Mfcd11113419

    6. 6-(4-methylpiperazin-1-yl)-4-(2-methylphenyl)nicotinamide

    7. 6-(4-methyl-1-piperazinyl)-4-(o-tolyl)nicotinamide

    8. Netupitant Its-1

    9. Schembl1399329

    10. Dtxsid30467400

    11. 4-(2-methylphenyl)-6-(4-methylpiperazinyl)-3-pyridinecarboxamide

    12. Amy23768

    13. Bcp09942

    14. Akos027252843

    15. Zinc116072685

    16. Ac-29246

    17. Da-22792

    18. Ds-10287

    19. Sy060994

    20. Cs-0028242

    21. Ft-0760090

    22. A875060

    23. 6-(4-methylpiperazin-1-yl)-4-o-tolyl-nicotinamide

    24. 6-(4-methyl-piperazin-1-yl)-4-o-tolyl-nicotinamide

    25. 4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)nicotinamide

    26. 4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinecarboxamide

    27. 4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinecarboxamide,

    28. 3-pyridin; 4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)nicotinamide; 6-(4-methylpiperazin-1-yl)-4-(o-tolyl)nicotinamide; 3-pyridinecarboxamide, 4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-;6-(4-methylpiperazin-1-yl)-4-(o-tolyl)nicotinamide

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 310.4 g/mol
    Molecular Formula C18H22N4O
    XLogP32
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass310.17936134 g/mol
    Monoisotopic Mass310.17936134 g/mol
    Topological Polar Surface Area62.5 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity408
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1