About (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-N-prop-2-ynylpropanamide
(Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-N-prop-2-ynylpropanamide (PubChem CID 54585019) has the molecular formula C30H35ClN2O7
and a molecular weight of 571.07 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-N-prop-2-ynylpropanamide.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-N-prop-2-ynylpropanamide |
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| PubChem CID | 54585019 |
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| Molecular Formula | C30H35ClN2O7 |
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| Molecular Weight | 571.07 g/mol |
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| Exact Mass | 570.21 |
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| IUPAC Name | (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-N-prop-2-ynylpropanamide |
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| SMILES | C#CCN(C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C26H31ClN2O3.C4H4O4/c1-4-16-29(23-11-7-8-12-24(23)32-3)25(30)20(2)26(31)14-18-28(19-15-26)17-13-21-9-5-6-10-22(21)27;5-3(6)1-2-4(7)8/h1,5-12,20,31H,13-19H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- |
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| InChIKey | VIDBLLBXHRYWCC-BTJKTKAUSA-N |
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| XLogP | 3.73 |
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| TPSA | 127.61 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 571.07 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-N-prop-2-ynylpropanamide?
The IUPAC name of (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-N-prop-2-ynylpropanamide (CID 54585019) is (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-N-prop-2-ynylpropanamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-N-prop-2-ynylpropanamide?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-N-prop-2-ynylpropanamide is C#CCN(C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-N-prop-2-ynylpropanamide?
The InChIKey is VIDBLLBXHRYWCC-BTJKTKAUSA-N. The full InChI is InChI=1S/C26H31ClN2O3.C4H4O4/c1-4-16-29(23-11-7-8-12-24(23)32-3)25(30)20(2)26(31)14-18-28(19-15-26)17-13-21-9-5-6-10-22(21)27;5-3(6)1-2-4(7)8/h1,5-12,20,31H,13-19H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-N-prop-2-ynylpropanamide?
(Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-N-prop-2-ynylpropanamide has a molecular weight of 571.07 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 54585019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).