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    N-Desethyloxybutynin

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    ANALYTICAL

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    2D Structure
    Also known as: 80976-67-6, Nrx-101, 8809snk4f7, Nt0502, Nt-0502, 4-(ethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
    Molecular Formula
    C20H27NO3
    Molecular Weight
    329.4  g/mol
    InChI Key
    SNIBJKHIKIIGPR-UHFFFAOYSA-N
    FDA UNII
    8809SNK4F7
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(ethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
    2.1.2 InChI
    InChI=1S/C20H27NO3/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3
    2.1.3 InChI Key
    SNIBJKHIKIIGPR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCNCC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
    2.2 Other Identifiers
    2.2.1 UNII
    8809SNK4F7
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Deethyloxybutynin

    2. Desethyloxybutynin

    3. Desethyloxybutynin Hydrochloride

    2.3.2 Depositor-Supplied Synonyms

    1. 80976-67-6

    2. Nrx-101

    3. 8809snk4f7

    4. Nt0502

    5. Nt-0502

    6. 4-(ethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

    7. Deethyloxybutynin

    8. Desethyloxybutynin

    9. Unii-8809snk4f7

    10. (r,s) - Desethyl Oxybutynin

    11. Schembl3364411

    12. Chembl3544785

    13. Chebi:174441

    14. Dtxsid701001668

    15. N-desethyloxybutynin, (+/-)-

    16. 4-ethylamino-2-butynyl Cyclohexylphenyl-glycolate

    17. Q27269871

    18. 4-(ethylamino)but-2-yn-1-yl Cyclohexyl(hydroxy)phenylacetate

    19. 4-(ethylamino)-2-butynyl Alpha-cyclohexyl-alpha-hydroxybenzeneacetate

    20. Benzeneacetic Acid, Alpha-cyclohexyl-alpha-hydroxy-, 4-(ethylamino)-2-butynyl Ester

    21. Benzeneacetic Acid, .alpha.-cyclohexyl-.alpha.-hydroxy-, 4-(ethylamino)-2-butyn-1-yl Ester

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 329.4 g/mol
    Molecular Formula C20H27NO3
    XLogP33.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count7
    Exact Mass329.19909372 g/mol
    Monoisotopic Mass329.19909372 g/mol
    Topological Polar Surface Area58.6 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity452
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1