About (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylhexanamide
(E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylhexanamide (PubChem CID 13061495) has the molecular formula C30H45ClN2O6
and a molecular weight of 565.15 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylhexanamide.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylhexanamide |
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| PubChem CID | 13061495 |
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| Molecular Formula | C30H45ClN2O6 |
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| Molecular Weight | 565.15 g/mol |
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| Exact Mass | 564.30 |
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| IUPAC Name | (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylhexanamide |
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| SMILES | CCCCC(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/C26H41ClN2O2.C4H4O4/c1-3-4-13-23(25(30)28(2)22-11-6-5-7-12-22)26(31)16-19-29(20-17-26)18-15-21-10-8-9-14-24(21)27;5-3(6)1-2-4(7)8/h8-10,14,22-23,31H,3-7,11-13,15-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | YHVKXBIYSDREPA-WLHGVMLRSA-N |
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| XLogP | 5.02 |
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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 | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.15 |
| LogP ≤ 5 | 5.02 |
| 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 (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylhexanamide?
The IUPAC name of (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylhexanamide (CID 13061495) is (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylhexanamide.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylhexanamide?
The canonical SMILES for (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylhexanamide is CCCCC(C(=O)N(C)C1CCCCC1)C1(O)CCN(CCc2ccccc2Cl)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylhexanamide?
The InChIKey is YHVKXBIYSDREPA-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H41ClN2O2.C4H4O4/c1-3-4-13-23(25(30)28(2)22-11-6-5-7-12-22)26(31)16-19-29(20-17-26)18-15-21-10-8-9-14-24(21)27;5-3(6)1-2-4(7)8/h8-10,14,22-23,31H,3-7,11-13,15-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylhexanamide?
(E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylhexanamide has a molecular weight of 565.15 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylhexanamide is sourced from PubChem (CID 13061495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).