About (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-ethoxyphenyl)-N-propylpropanamide
(Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-ethoxyphenyl)-N-propylpropanamide (PubChem CID 54580103) has the molecular formula C31H41ClN2O7
and a molecular weight of 589.13 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-ethoxyphenyl)-N-propylpropanamide.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-ethoxyphenyl)-N-propylpropanamide |
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| PubChem CID | 54580103 |
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| Molecular Formula | C31H41ClN2O7 |
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| Molecular Weight | 589.13 g/mol |
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| Exact Mass | 588.26 |
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| IUPAC Name | (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-ethoxyphenyl)-N-propylpropanamide |
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| SMILES | CCCN(C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OCC.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C27H37ClN2O3.C4H4O4/c1-4-17-30(24-12-8-9-13-25(24)33-5-2)26(31)21(3)27(32)15-19-29(20-16-27)18-14-22-10-6-7-11-23(22)28;5-3(6)1-2-4(7)8/h6-13,21,32H,4-5,14-20H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- |
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| InChIKey | VYIIGQFUWSHONL-BTJKTKAUSA-N |
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| XLogP | 4.90 |
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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 | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 589.13 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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-(2-ethoxyphenyl)-N-propylpropanamide?
The IUPAC name of (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-ethoxyphenyl)-N-propylpropanamide (CID 54580103) is (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-ethoxyphenyl)-N-propylpropanamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-ethoxyphenyl)-N-propylpropanamide?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-ethoxyphenyl)-N-propylpropanamide is CCCN(C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OCC.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-ethoxyphenyl)-N-propylpropanamide?
The InChIKey is VYIIGQFUWSHONL-BTJKTKAUSA-N. The full InChI is InChI=1S/C27H37ClN2O3.C4H4O4/c1-4-17-30(24-12-8-9-13-25(24)33-5-2)26(31)21(3)27(32)15-19-29(20-16-27)18-14-22-10-6-7-11-23(22)28;5-3(6)1-2-4(7)8/h6-13,21,32H,4-5,14-20H2,1-3H3;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-ethoxyphenyl)-N-propylpropanamide?
(Z)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-(2-ethoxyphenyl)-N-propylpropanamide has a molecular weight of 589.13 g/mol, XLogP of 4.90, 12 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-ethoxyphenyl)-N-propylpropanamide is sourced from PubChem (CID 54580103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).