About N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide (PubChem CID 23648338) has the molecular formula C29H40N4O4
and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide.
Molecular Properties
| Compound Name | N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide |
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| PubChem CID | 23648338 |
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| Molecular Formula | C29H40N4O4 |
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| Molecular Weight | 508.66 g/mol |
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| Exact Mass | 508.30 |
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| IUPAC Name | N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide |
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| SMILES | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(N3CCOCC3)cc2)cc1 |
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| InChI | InChI=1S/C29H40N4O4/c1-36-26-13-9-24(10-14-26)30-15-16-31-29(35)27(21-22-5-3-2-4-6-22)32-28(34)23-7-11-25(12-8-23)33-17-19-37-20-18-33/h7-14,22,27,30H,2-6,15-21H2,1H3,(H,31,35)(H,32,34)/t27-/m0/s1 |
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| InChIKey | ZUPMPYFEIHADDD-MHZLTWQESA-N |
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| XLogP | 3.83 |
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| TPSA | 91.93 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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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 | 508.66 |
| LogP ≤ 5 | 3.83 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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 N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide (CID 23648338) is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide?
The InChIKey is ZUPMPYFEIHADDD-MHZLTWQESA-N. The full InChI is InChI=1S/C29H40N4O4/c1-36-26-13-9-24(10-14-26)30-15-16-31-29(35)27(21-22-5-3-2-4-6-22)32-28(34)23-7-11-25(12-8-23)33-17-19-37-20-18-33/h7-14,22,27,30H,2-6,15-21H2,1H3,(H,31,35)(H,32,34)/t27-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide?
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide has a molecular weight of 508.66 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 23648338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).