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    CAS 202189-77-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 202189-77-3, 2-[2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propan-2-yl]-4,4-dimethyl-5h-1,3-oxazole, 1h-benzimidazole, 2-[1-[2-[4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]phenyl]ethyl]-4-piperidinyl]-1-(2-ethoxyethyl)-, Schembl993636, Dtxsid901102878, 2-(2-(4-(2-(4-(1-(2-ethoxyethyl)-1h-benzo[d]imidazol-2-yl)piperidin-1-yl)ethyl)phenyl)propan-2-yl)-4,4-dimethyl-4,5-dihydrooxazole
    Molecular Formula
    C32H44N4O2
    Molecular Weight
    516.7  g/mol
    InChI Key
    MXKMEANVUFWYSG-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propan-2-yl]-4,4-dimethyl-5H-1,3-oxazole
    2.1.2 InChI
    InChI=1S/C32H44N4O2/c1-6-37-22-21-36-28-10-8-7-9-27(28)33-29(36)25-16-19-35(20-17-25)18-15-24-11-13-26(14-12-24)32(4,5)30-34-31(2,3)23-38-30/h7-14,25H,6,15-23H2,1-5H3
    2.1.3 InChI Key
    MXKMEANVUFWYSG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOCCN1C2=CC=CC=C2N=C1C3CCN(CC3)CCC4=CC=C(C=C4)C(C)(C)C5=NC(CO5)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 202189-77-3

    2. 2-[2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propan-2-yl]-4,4-dimethyl-5h-1,3-oxazole

    3. 1h-benzimidazole, 2-[1-[2-[4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]phenyl]ethyl]-4-piperidinyl]-1-(2-ethoxyethyl)-

    4. Schembl993636

    5. Dtxsid901102878

    6. 2-(2-(4-(2-(4-(1-(2-ethoxyethyl)-1h-benzo[d]imidazol-2-yl)piperidin-1-yl)ethyl)phenyl)propan-2-yl)-4,4-dimethyl-4,5-dihydrooxazole

    7. 2-(2-(4-(2-(4-(1-(2-ethoxyethyl)-1h-benzo[d]imidazol- 2yl)piperidin-1-yl)ethyl)phenyl)propan-2-yl)-4,4- Dimethyl-4,5-dihydrooxazole

    8. 2-[1-[2-[4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]phenyl]ethyl]-4-piperidinyl]-1-(2-ethoxyethyl)-1h-benzimidazole

    2.3 Create Date
    2009-05-30
    3 Chemical and Physical Properties
    Molecular Weight 516.7 g/mol
    Molecular Formula C32H44N4O2
    XLogP35.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count10
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area51.9
    Heavy Atom Count38
    Formal Charge0
    Complexity782
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1