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    Simetride

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 154-82-5, Kyorin ap 2, Ap 2, 1,4-bis((2-methoxy-4-propylphenoxy)acetyl)piperazine, Qu6p2p8xlw, 2-(2-methoxy-4-propylphenoxy)-1-[4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl]ethanone
    Molecular Formula
    C28H38N2O6
    Molecular Weight
    498.6  g/mol
    InChI Key
    IMOLVSPMDGCLMB-UHFFFAOYSA-N
    FDA UNII
    QU6P2P8XLW
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(2-methoxy-4-propylphenoxy)-1-[4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl]ethanone
    2.1.2 InChI
    InChI=1S/C28H38N2O6/c1-5-7-21-9-11-23(25(17-21)33-3)35-19-27(31)29-13-15-30(16-14-29)28(32)20-36-24-12-10-22(8-6-2)18-26(24)34-4/h9-12,17-18H,5-8,13-16,19-20H2,1-4H3
    2.1.3 InChI Key
    IMOLVSPMDGCLMB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCC1=CC(=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=C(C=C(C=C3)CCC)OC)OC
    2.2 Other Identifiers
    2.2.1 UNII
    QU6P2P8XLW
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 154-82-5

    2. Kyorin Ap 2

    3. Ap 2

    4. 1,4-bis((2-methoxy-4-propylphenoxy)acetyl)piperazine

    5. Qu6p2p8xlw

    6. 2-(2-methoxy-4-propylphenoxy)-1-[4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl]ethanone

    7. Piperazine, 1,4-bis((2-methoxy-4-propylphenoxy)acetyl)-

    8. Simetride (jan)

    9. Simetride [jan]

    10. Simetridum

    11. Simetrida

    12. Simetride [inn:jan]

    13. Simetridum [inn-latin]

    14. Simetrida [inn-spanish]

    15. Unii-qu6p2p8xlw

    16. Brn 0772468

    17. Simetrid

    18. Simetride [inn]

    19. Simetride [mi]

    20. Simetride [who-dd]

    21. Dsstox_cid_31440

    22. Dsstox_rid_97326

    23. Dsstox_gsid_57651

    24. Oprea1_600151

    25. Schembl25385

    26. Chembl2104924

    27. Dtxsid2057651

    28. Chebi:134727

    29. Tox21_113703

    30. Ncgc00249927-01

    31. Cas-154-82-5

    32. D01962

    33. Q27287491

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 498.6 g/mol
    Molecular Formula C28H38N2O6
    XLogP35
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count12
    Exact Mass498.27298694 g/mol
    Monoisotopic Mass498.27298694 g/mol
    Topological Polar Surface Area77.5 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity612
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1