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    CAS 147770-06-7

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 147770-06-7, (s)-ethyl 2-ethoxy-4-(2-((3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)benzoate, (s)-repaglinide ethyl ester (repaglinide impurity), (s)-repaglinide ethyl ester, Ethyl 2-ethoxy-4-[2-[[(1s)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate, 3g7o9lrt91
    Molecular Formula
    C29H40N2O4
    Molecular Weight
    480.6  g/mol
    InChI Key
    FTCMVLQJMIXDSI-VWLOTQADSA-N
    FDA UNII
    3G7O9LRT91
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate
    2.1.2 InChI
    InChI=1S/C29H40N2O4/c1-5-34-27-19-22(14-15-24(27)29(33)35-6-2)20-28(32)30-25(18-21(3)4)23-12-8-9-13-26(23)31-16-10-7-11-17-31/h8-9,12-15,19,21,25H,5-7,10-11,16-18,20H2,1-4H3,(H,30,32)/t25-/m0/s1
    2.1.3 InChI Key
    FTCMVLQJMIXDSI-VWLOTQADSA-N
    2.1.4 Canonical SMILES
    CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)OCC
    2.1.5 Isomeric SMILES
    CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)OCC
    2.2 Other Identifiers
    2.2.1 UNII
    3G7O9LRT91
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 147770-06-7

    2. (s)-ethyl 2-ethoxy-4-(2-((3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)benzoate

    3. (s)-repaglinide Ethyl Ester (repaglinide Impurity)

    4. (s)-repaglinide Ethyl Ester

    5. Ethyl 2-ethoxy-4-[2-[[(1s)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate

    6. 3g7o9lrt91

    7. (+)-ethyl 2-ethoxy-4-(((n-(1-(2-piperidinophenyl)-3-methyl-1-butyl)amino)carbonyl)methyl)benzoate

    8. (s)-ethyl 2-ethoxy-4-(((n-(1-(2-piperidinophenyl)-3-methyl-1-butyl)amino)carbonyl)methyl)benzoate

    9. Benzoic Acid, 2-ethoxy-4-(2-(((1s)-3-methyl-1-(2-(1-piperidinyl)phenyl)butyl)amino)-2-oxoethyl)-, Ethyl Ester

    10. Ethyl 2-ethoxy-4-(2-(((1s)-3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)benzoate

    11. (s)-2-ethoxy-4-(2-(3-methyl-1-(2-(piperidin-1-yl)phenyl)butylamino)-2-oxoethyl)benzoic Acid Ethyl Ester

    12. Benzoic Acid, 2-ethoxy-4-[2-[[(1s)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]-, Ethyl Ester

    13. Ethyl 2-ethoxy-4-[2-[[(1s)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl]amino]-2-oxoethyl]benzoate (repaglinide Ethyl Ester)

    14. Repaglinide Impurity

    15. Unii-3g7o9lrt91

    16. Ethyl (s)-2-ethoxy-4-[n-[1-(2-piperidinophenyl)-3-methyl-1-butyl]aminocarbonylmethyl]benzoate

    17. Ethyl (s)-2-ethoxy-4-[n-{1-(2-piperidinophenyl)-3-methyl-1-butyl}aminocarbonylmethyl]benzoate

    18. Repaglinide Specified Impurity D [ep]

    19. Ec 604-604-0

    20. Schembl391046

    21. Dtxsid30163798

    22. Mfcd12911752

    23. Zinc22066288

    24. Akos015950800

    25. Ds-9696

    26. (+)-2-ethoxy-4-(n-3-methyl-1(s)-(2-(1-piperidinyl)phenyl)-butyl)carbamoylmethyl)

    27. 2-ethoxy-4-(3-((s)-3-methy-1-(2-piperidin-1-yl-phenyl)-butylamino)-2-oxo-propyl)-benzoic Acid Ethyl Ester

    28. Cs-0151514

    29. Repaglinide Impurity D [ep Impurity]

    30. Repaglinide Ethyl Ester [usp Impurity]

    31. F52837

    32. A884400

    33. J-008409

    34. Q27257171

    35. (s)-ethyl2-ethoxy-4-(2-((3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)benzoate

    36. Benzoic Acid,2-ethoxy-4-[2-[[(1s)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]-,ethyl Ester

    37. Ethyl (s)-2-ethoxy-4-(2-((3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)benzoate

    38. Ethyl (s)-2-ethoxy-4-[n-(1-(2-piperidino-phenyl)-3-methyl-1-butyl)-amino Carbonylmethyl]-benzoate

    39. Ethyl (s)-2-ethoxy-4-[n-(1-(2-piperidino-phenyl)-3-methyl-1-butyl)-aminocarbonyl Methyl]-benzoate

    40. Ethyl (s)-2-ethoxy-4-[n-(1-(2-piperidino-phenyl)-3-methyl-1-butyl)-aminocarbonylmethyl]-benzoate

    41. Ethyl (s)-2-ethoxy-4-[n-(1-(2-piperidino-phenyl)-3-methyl-1-butyl)-aminocarbonylmethyl]benzoate

    42. Ethyl (s)-2-ethoxy-4-[n-{1-(2-piperidinophenyl)-3-methyl-1-butyl}-aminocarbonylmethyl]benzoate

    43. Ethyl(s)-2-ethoxy-4-[n-[1-(2-piperidinophenyl)-3-methyl-1-butyl]aminocarbonyl Methyl]benzoate

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 480.6 g/mol
    Molecular Formula C29H40N2O4
    XLogP35.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count12
    Exact Mass480.29880776 g/mol
    Monoisotopic Mass480.29880776 g/mol
    Topological Polar Surface Area67.9 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity649
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1