About (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylpropanamide
(Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylpropanamide (PubChem CID 13061481) has the molecular formula C27H39ClN2O6
and a molecular weight of 523.07 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylpropanamide.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylpropanamide |
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| PubChem CID | 13061481 |
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| Molecular Formula | C27H39ClN2O6 |
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| Molecular Weight | 523.07 g/mol |
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| Exact Mass | 522.25 |
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| IUPAC Name | (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylpropanamide |
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| SMILES | CC(C(=O)N(C)C1CCCCC1)C1(O)CCN(CCc2ccccc2Cl)CC1.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C23H35ClN2O2.C4H4O4/c1-18(22(27)25(2)20-9-4-3-5-10-20)23(28)13-16-26(17-14-23)15-12-19-8-6-7-11-21(19)24;5-3(6)1-2-4(7)8/h6-8,11,18,20,28H,3-5,9-10,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1- |
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| InChIKey | VXGGYNYTDNGFEC-BTJKTKAUSA-N |
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| XLogP | 3.85 |
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| TPSA | 118.38 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.07 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 3 |
| 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-cyclohexyl-N-methylpropanamide?
The IUPAC name of (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylpropanamide (CID 13061481) is (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylpropanamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylpropanamide?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylpropanamide is CC(C(=O)N(C)C1CCCCC1)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-cyclohexyl-N-methylpropanamide?
The InChIKey is VXGGYNYTDNGFEC-BTJKTKAUSA-N. The full InChI is InChI=1S/C23H35ClN2O2.C4H4O4/c1-18(22(27)25(2)20-9-4-3-5-10-20)23(28)13-16-26(17-14-23)15-12-19-8-6-7-11-21(19)24;5-3(6)1-2-4(7)8/h6-8,11,18,20,28H,3-5,9-10,12-17H2,1-2H3;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-cyclohexyl-N-methylpropanamide?
(Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylpropanamide has a molecular weight of 523.07 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 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-cyclohexyl-N-methylpropanamide is sourced from PubChem (CID 13061481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).