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    McN 5691

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Mcn5691, Mcn-5691, 99254-95-2, 6nz1chr0u7, Rwj-26240, Benzenepropanamine, n-(2-(3,4-dimethoxyphenyl)ethyl)-5-methoxy-n,alpha-dimethyl-2-(phenylethynyl)-
    Molecular Formula
    C30H35NO3
    Molecular Weight
    457.6  g/mol
    InChI Key
    HQDXNTRZJRNPLD-UHFFFAOYSA-N
    FDA UNII
    6NZ1CHR0U7
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-(2-phenylethynyl)phenyl]-N-methylbutan-2-amine
    2.1.2 InChI
    InChI=1S/C30H35NO3/c1-23(31(2)20-19-25-13-18-29(33-4)30(21-25)34-5)11-14-27-22-28(32-3)17-16-26(27)15-12-24-9-7-6-8-10-24/h6-10,13,16-18,21-23H,11,14,19-20H2,1-5H3
    2.1.3 InChI Key
    HQDXNTRZJRNPLD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(CCC1=C(C=CC(=C1)OC)C#CC2=CC=CC=C2)N(C)CCC3=CC(=C(C=C3)OC)OC
    2.2 Other Identifiers
    2.2.1 UNII
    6NZ1CHR0U7
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Mcn 5691

    2. Mcn-5691

    3. N-(2-(3,4-dimethoxyphenyl)ethyl)-5-methoxy-n-dimethyl-2-(phenylethynyl)benzenepropanamine

    2.3.2 Depositor-Supplied Synonyms

    1. Mcn5691

    2. Mcn-5691

    3. 99254-95-2

    4. 6nz1chr0u7

    5. Rwj-26240

    6. Benzenepropanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-5-methoxy-n,alpha-dimethyl-2-(phenylethynyl)-

    7. Unii-6nz1chr0u7

    8. N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-(phenylethynyl)phenyl]-n-methylbutan-2-amine

    9. Mcn 5691

    10. Chembl352255

    11. Schembl9218599

    12. Dtxsid40912815

    13. Rwj26240

    14. Hy-u00218

    15. Rwj 26240

    16. Cs-7359

    17. A813779

    18. N-(2-(3,4-dimethoxyphenyl)ethyl)-5-methoxy-n-dimethyl-2-(phenylethynyl)benzenepropanamine

    19. Benzenepropanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-5-methoxy-n,.alpha.-dimethyl-2-(2-phenylethynyl)-

    20. N-(2-(3,4-dimethoxyphenyl)-ethyl)-5-methoxy-n,alphadimethyl-2-(phenylethynyl)benzenepropanamine

    21. N-(2-(3,4-dimethoxyphenyl)ethyl)-5-methoxy-n,.alpha.-dimethyl-2-(2-phenylethynyl)benzenepropanamine

    22. N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-(2-phenylethynyl)phenyl]-n-methyl-butan-2-amine

    23. N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-n,alpha-dimethyl-2-(phenylethynyl)benzenepropanamine

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 457.6 g/mol
    Molecular Formula C30H35NO3
    XLogP36.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count12
    Exact Mass457.26169398 g/mol
    Monoisotopic Mass457.26169398 g/mol
    Topological Polar Surface Area30.9 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity634
    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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