About (E)-but-2-enedioic acid;N-(4-chlorophenyl)-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-methylpropanamide
(E)-but-2-enedioic acid;N-(4-chlorophenyl)-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-methylpropanamide (PubChem CID 13061520) has the molecular formula C27H32Cl2N2O6
and a molecular weight of 551.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-(4-chlorophenyl)-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-methylpropanamide.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;N-(4-chlorophenyl)-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-methylpropanamide |
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| PubChem CID | 13061520 |
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| Molecular Formula | C27H32Cl2N2O6 |
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| Molecular Weight | 551.47 g/mol |
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| Exact Mass | 550.16 |
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| IUPAC Name | (E)-but-2-enedioic acid;N-(4-chlorophenyl)-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-methylpropanamide |
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| SMILES | CC(C(=O)N(C)c1ccc(Cl)cc1)C1(O)CCN(CCc2ccccc2Cl)CC1.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C23H28Cl2N2O2.C4H4O4/c1-17(22(28)26(2)20-9-7-19(24)8-10-20)23(29)12-15-27(16-13-23)14-11-18-5-3-4-6-21(18)25;5-3(6)1-2-4(7)8/h3-10,17,29H,11-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | DWUOCLQHSMTVGI-WLHGVMLRSA-N |
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| XLogP | 4.37 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.47 |
| LogP ≤ 5 | 4.37 |
| 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;N-(4-chlorophenyl)-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-methylpropanamide?
The IUPAC name of (E)-but-2-enedioic acid;N-(4-chlorophenyl)-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-methylpropanamide (CID 13061520) is (E)-but-2-enedioic acid;N-(4-chlorophenyl)-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-methylpropanamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-(4-chlorophenyl)-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-methylpropanamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-(4-chlorophenyl)-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-methylpropanamide is CC(C(=O)N(C)c1ccc(Cl)cc1)C1(O)CCN(CCc2ccccc2Cl)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-(4-chlorophenyl)-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-methylpropanamide?
The InChIKey is DWUOCLQHSMTVGI-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2.C4H4O4/c1-17(22(28)26(2)20-9-7-19(24)8-10-20)23(29)12-15-27(16-13-23)14-11-18-5-3-4-6-21(18)25;5-3(6)1-2-4(7)8/h3-10,17,29H,11-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-(4-chlorophenyl)-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-methylpropanamide?
(E)-but-2-enedioic acid;N-(4-chlorophenyl)-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-methylpropanamide has a molecular weight of 551.47 g/mol, XLogP of 4.37, 8 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;N-(4-chlorophenyl)-2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-methylpropanamide is sourced from PubChem (CID 13061520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).