About 1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide (PubChem CID 44529636) has the molecular formula C27H33Cl2N3O3
and a molecular weight of 518.49 g/mol. Its IUPAC name is 1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide.
Molecular Properties
| Compound Name | 1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide |
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| PubChem CID | 44529636 |
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| Molecular Formula | C27H33Cl2N3O3 |
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| Molecular Weight | 518.49 g/mol |
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| Exact Mass | 517.19 |
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| IUPAC Name | 1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide |
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| SMILES | COc1ccc(NC(=O)C2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1 |
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| InChI | InChI=1S/C27H33Cl2N3O3/c1-35-23-9-7-22(8-10-23)31-27(34)21-13-17-32(18-14-21)16-4-2-3-15-30-26(33)12-6-20-5-11-24(28)25(29)19-20/h5-12,19,21H,2-4,13-18H2,1H3,(H,30,33)(H,31,34)/b12-6+ |
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| InChIKey | RHCNDHWXOYXNSV-WUXMJOGZSA-N |
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| XLogP | 5.65 |
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| TPSA | 70.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.49 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide (CID 44529636) is 1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide is COc1ccc(NC(=O)C2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide?
The InChIKey is RHCNDHWXOYXNSV-WUXMJOGZSA-N. The full InChI is InChI=1S/C27H33Cl2N3O3/c1-35-23-9-7-22(8-10-23)31-27(34)21-13-17-32(18-14-21)16-4-2-3-15-30-26(33)12-6-20-5-11-24(28)25(29)19-20/h5-12,19,21H,2-4,13-18H2,1H3,(H,30,33)(H,31,34)/b12-6+.
What are the key properties of 1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide?
1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide has a molecular weight of 518.49 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 44529636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).