About N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide (PubChem CID 58355435) has the molecular formula C25H40N4O3
and a molecular weight of 444.62 g/mol. Its IUPAC name is N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide.
Molecular Properties
| Compound Name | N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide |
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| PubChem CID | 58355435 |
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| Molecular Formula | C25H40N4O3 |
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| Molecular Weight | 444.62 g/mol |
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| Exact Mass | 444.31 |
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| IUPAC Name | N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide |
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| SMILES | COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(C)(C)O)C2)nc2ccccc21 |
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| InChI | InChI=1S/C25H40N4O3/c1-18(2)17-29(20-14-19(15-26-16-20)25(3,4)31)24(30)23-27-21-10-6-7-11-22(21)28(23)12-8-9-13-32-5/h6-7,10-11,18-20,26,31H,8-9,12-17H2,1-5H3/t19-,20+/m1/s1 |
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| InChIKey | BWXJQSHHZGLMLF-UXHICEINSA-N |
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| XLogP | 3.31 |
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| TPSA | 79.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 444.62 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The IUPAC name of N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide (CID 58355435) is N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The canonical SMILES for N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(C)(C)O)C2)nc2ccccc21.
What is the InChIKey of N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The InChIKey is BWXJQSHHZGLMLF-UXHICEINSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-18(2)17-29(20-14-19(15-26-16-20)25(3,4)31)24(30)23-27-21-10-6-7-11-22(21)28(23)12-8-9-13-32-5/h6-7,10-11,18-20,26,31H,8-9,12-17H2,1-5H3/t19-,20+/m1/s1.
What are the key properties of N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide has a molecular weight of 444.62 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide is sourced from PubChem (CID 58355435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).