About (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide
(E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide (PubChem CID 44534688) has the molecular formula C32H36N4O
and a molecular weight of 492.67 g/mol. Its IUPAC name is (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide |
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| PubChem CID | 44534688 |
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| Molecular Formula | C32H36N4O |
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| Molecular Weight | 492.67 g/mol |
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| Exact Mass | 492.29 |
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| IUPAC Name | (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide |
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| SMILES | CC(C)(C)c1ccc2nc(-c3ccc(/C=C/C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1 |
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| InChI | InChI=1S/C32H36N4O/c1-32(2,3)26-14-15-28-29(21-26)35-31(34-28)25-12-9-23(10-13-25)11-16-30(37)33-27-17-19-36(20-18-27)22-24-7-5-4-6-8-24/h4-16,21,27H,17-20,22H2,1-3H3,(H,33,37)(H,34,35)/b16-11+ |
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| InChIKey | TWTCHQSSUPFFBT-LFIBNONCSA-N |
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| XLogP | 6.32 |
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| TPSA | 61.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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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 | 492.67 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide (CID 44534688) is (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide is CC(C)(C)c1ccc2nc(-c3ccc(/C=C/C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1.
What is the InChIKey of (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide?
The InChIKey is TWTCHQSSUPFFBT-LFIBNONCSA-N. The full InChI is InChI=1S/C32H36N4O/c1-32(2,3)26-14-15-28-29(21-26)35-31(34-28)25-12-9-23(10-13-25)11-16-30(37)33-27-17-19-36(20-18-27)22-24-7-5-4-6-8-24/h4-16,21,27H,17-20,22H2,1-3H3,(H,33,37)(H,34,35)/b16-11+.
What are the key properties of (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide?
(E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 492.67 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzylpiperidin-4-yl)-3-[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 44534688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).