About 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide
4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 23648335) has the molecular formula C31H36ClN3O3
and a molecular weight of 534.10 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide.
Molecular Properties
| Compound Name | 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide |
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| PubChem CID | 23648335 |
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| Molecular Formula | C31H36ClN3O3 |
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| Molecular Weight | 534.10 g/mol |
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| Exact Mass | 533.24 |
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| IUPAC Name | 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide |
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| SMILES | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(Cl)c3)cc2)cc1 |
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| InChI | InChI=1S/C31H36ClN3O3/c1-38-28-16-14-27(15-17-28)33-18-19-34-31(37)29(20-22-6-3-2-4-7-22)35-30(36)24-12-10-23(11-13-24)25-8-5-9-26(32)21-25/h5,8-17,21-22,29,33H,2-4,6-7,18-20H2,1H3,(H,34,37)(H,35,36)/t29-/m0/s1 |
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| InChIKey | YNQXTTHFCORBRM-LJAQVGFWSA-N |
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| XLogP | 6.31 |
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| TPSA | 79.46 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.10 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide (CID 23648335) is 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide?
The InChIKey is YNQXTTHFCORBRM-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36ClN3O3/c1-38-28-16-14-27(15-17-28)33-18-19-34-31(37)29(20-22-6-3-2-4-7-22)35-30(36)24-12-10-23(11-13-24)25-8-5-9-26(32)21-25/h5,8-17,21-22,29,33H,2-4,6-7,18-20H2,1H3,(H,34,37)(H,35,36)/t29-/m0/s1.
What are the key properties of 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide?
4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 534.10 g/mol, XLogP of 6.31, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 23648335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).