About (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexylpropanamide
(Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexylpropanamide (PubChem CID 54586958) has the molecular formula C26H37ClN2O6
and a molecular weight of 509.04 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexylpropanamide.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexylpropanamide |
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| PubChem CID | 54586958 |
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| Molecular Formula | C26H37ClN2O6 |
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| Molecular Weight | 509.04 g/mol |
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| Exact Mass | 508.23 |
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| IUPAC Name | (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexylpropanamide |
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| SMILES | CC(C(=O)NC1CCCCC1)C1(O)CCN(CCc2ccccc2Cl)CC1.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C22H33ClN2O2.C4H4O4/c1-17(21(26)24-19-8-3-2-4-9-19)22(27)12-15-25(16-13-22)14-11-18-7-5-6-10-20(18)23;5-3(6)1-2-4(7)8/h5-7,10,17,19,27H,2-4,8-9,11-16H2,1H3,(H,24,26);1-2H,(H,5,6)(H,7,8)/b;2-1- |
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| InChIKey | OECVEHKUFOEKEC-BTJKTKAUSA-N |
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| XLogP | 3.51 |
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| TPSA | 127.17 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.04 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', '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-cyclohexylpropanamide?
The IUPAC name of (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexylpropanamide (CID 54586958) is (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexylpropanamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexylpropanamide?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)C1(O)CCN(CCc2ccccc2Cl)CC1.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-cyclohexylpropanamide?
The InChIKey is OECVEHKUFOEKEC-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H33ClN2O2.C4H4O4/c1-17(21(26)24-19-8-3-2-4-9-19)22(27)12-15-25(16-13-22)14-11-18-7-5-6-10-20(18)23;5-3(6)1-2-4(7)8/h5-7,10,17,19,27H,2-4,8-9,11-16H2,1H3,(H,24,26);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-cyclohexylpropanamide?
(Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexylpropanamide has a molecular weight of 509.04 g/mol, XLogP of 3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 5 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-cyclohexylpropanamide is sourced from PubChem (CID 54586958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).