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    CAS 506427-91-4

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    CAS 506427-91-4
    Also known as: 506427-91-4, Chembl3085821, Chembl3085824, Tert-butyl n-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate, Tert-butyl ((1r,4r)-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)carbamate, Schembl1318485
    Molecular Formula
    C23H35Cl2N3O2
    Molecular Weight
    456.4  g/mol
    InChI Key
    LDQCWGIXZGDJNL-UHFFFAOYSA-N
    1 2D Structure

    CAS 506427-91-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate
    2.1.2 InChI
    InChI=1S/C23H35Cl2N3O2/c1-23(2,3)30-22(29)26-18-9-7-17(8-10-18)11-12-27-13-15-28(16-14-27)20-6-4-5-19(24)21(20)25/h4-6,17-18H,7-16H2,1-3H3,(H,26,29)
    2.1.3 InChI Key
    LDQCWGIXZGDJNL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 506427-91-4

    2. Chembl3085821

    3. Chembl3085824

    4. Tert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate

    5. Tert-butyl ((1r,4r)-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)carbamate

    6. Schembl1318485

    7. Schembl4087769

    8. Schembl18950680

    9. Dtxsid901116938

    10. Bdbm50443096

    11. Bdbm50443099

    12. Cs-0008601

    13. Tert-butyl (cis-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)carbamate

    14. Tert-butyl (trans-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)carbamate

    15. 1,1-dimethylethyl N-[trans-4-[2-[4-(2,3-dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]carbamate

    16. Tert-butyl((1r,4r)-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)carbamate

    2.3 Create Date
    2010-11-01
    3 Chemical and Physical Properties
    Molecular Weight 456.4 g/mol
    Molecular Formula C23H35Cl2N3O2
    XLogP35.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count7
    Exact Mass455.2106328 g/mol
    Monoisotopic Mass455.2106328 g/mol
    Topological Polar Surface Area44.8 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity541
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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