About 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide
5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide (PubChem CID 58355221) has the molecular formula C29H43N5O4
and a molecular weight of 525.69 g/mol. Its IUPAC name is 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide.
Molecular Properties
| Compound Name | 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide |
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| PubChem CID | 58355221 |
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| Molecular Formula | C29H43N5O4 |
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| Molecular Weight | 525.69 g/mol |
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| Exact Mass | 525.33 |
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| IUPAC Name | 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide |
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| SMILES | COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)ncn1-c1ccccc1 |
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| InChI | InChI=1S/C29H43N5O4/c1-22(2)20-33(25-17-23(18-30-19-25)28(35)32-12-15-38-16-13-32)29(36)27-26(11-7-8-14-37-3)34(21-31-27)24-9-5-4-6-10-24/h4-6,9-10,21-23,25,30H,7-8,11-20H2,1-3H3/t23-,25+/m1/s1 |
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| InChIKey | HMVGILOURREGCW-NOZRDPDXSA-N |
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| XLogP | 2.78 |
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| TPSA | 88.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.69 |
| LogP ≤ 5 | 2.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide?
The IUPAC name of 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide (CID 58355221) is 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide.
What is the SMILES notation for 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide?
The canonical SMILES for 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide is COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)ncn1-c1ccccc1.
What is the InChIKey of 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide?
The InChIKey is HMVGILOURREGCW-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H43N5O4/c1-22(2)20-33(25-17-23(18-30-19-25)28(35)32-12-15-38-16-13-32)29(36)27-26(11-7-8-14-37-3)34(21-31-27)24-9-5-4-6-10-24/h4-6,9-10,21-23,25,30H,7-8,11-20H2,1-3H3/t23-,25+/m1/s1.
What are the key properties of 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide?
5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide has a molecular weight of 525.69 g/mol, XLogP of 2.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide is sourced from PubChem (CID 58355221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).