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    CAS 1228780-72-0

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
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    2D Structure
    Also known as: 1228780-72-0, 827exu9vxn, 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine, 1-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl)methyl)piperazine, 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl]methyl]piperazine, 1-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazine
    Molecular Formula
    C19H27ClN2
    Molecular Weight
    318.9  g/mol
    InChI Key
    YCNNHDUZLQPKJY-UHFFFAOYSA-N
    FDA UNII
    827EXU9VXN
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine
    2.1.2 InChI
    InChI=1S/C19H27ClN2/c1-19(2)8-7-16(14-22-11-9-21-10-12-22)18(13-19)15-3-5-17(20)6-4-15/h3-6,21H,7-14H2,1-2H3
    2.1.3 InChI Key
    YCNNHDUZLQPKJY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCNCC3)C
    2.2 Other Identifiers
    2.2.1 UNII
    827EXU9VXN
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1228780-72-0

    2. 827exu9vxn

    3. 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine

    4. 1-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl)methyl)piperazine

    5. 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl]methyl]piperazine

    6. 1-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazine

    7. 1-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazine

    8. Piperazine, 1-((2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl)methyl)-

    9. Piperazine, 1-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-

    10. 1-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazine Dihydrochloride Salt

    11. Unii-827exu9vxn

    12. Schembl524887

    13. Amy275

    14. Bcp28860

    15. Mfcd28129720

    16. 1-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-piperazine

    17. Akos025404153

    18. Zinc114022179

    19. Cs-w009098

    20. Sb17748

    21. Ac-29699

    22. Da-30043

    23. Ds-10090

    24. Ft-0700758

    25. A857116

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 318.9 g/mol
    Molecular Formula C19H27ClN2
    XLogP33.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass318.1862766 g/mol
    Monoisotopic Mass318.1862766 g/mol
    Topological Polar Surface Area15.3 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity402
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1