About (E)-3-[1-(1-benzylpiperidin-4-yl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
(E)-3-[1-(1-benzylpiperidin-4-yl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 11751988) has the molecular formula C30H32N4O2
and a molecular weight of 480.61 g/mol. Its IUPAC name is (E)-3-[1-(1-benzylpiperidin-4-yl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[1-(1-benzylpiperidin-4-yl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide |
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| PubChem CID | 11751988 |
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| Molecular Formula | C30H32N4O2 |
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| Molecular Weight | 480.61 g/mol |
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| Exact Mass | 480.25 |
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| IUPAC Name | (E)-3-[1-(1-benzylpiperidin-4-yl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide |
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| SMILES | O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2C1CCN(Cc2ccccc2)CC1)NO |
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| InChI | InChI=1S/C30H32N4O2/c35-30(32-36)16-13-24-11-14-28-27(21-24)31-29(15-12-23-7-3-1-4-8-23)34(28)26-17-19-33(20-18-26)22-25-9-5-2-6-10-25/h1-11,13-14,16,21,26,36H,12,15,17-20,22H2,(H,32,35)/b16-13+ |
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| InChIKey | GHSOHQQKQUIFRH-DTQAZKPQSA-N |
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| XLogP | 5.18 |
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| TPSA | 70.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.61 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[1-(1-benzylpiperidin-4-yl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-(1-benzylpiperidin-4-yl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide (CID 11751988) is (E)-3-[1-(1-benzylpiperidin-4-yl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-(1-benzylpiperidin-4-yl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-(1-benzylpiperidin-4-yl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2C1CCN(Cc2ccccc2)CC1)NO.
What is the InChIKey of (E)-3-[1-(1-benzylpiperidin-4-yl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is GHSOHQQKQUIFRH-DTQAZKPQSA-N. The full InChI is InChI=1S/C30H32N4O2/c35-30(32-36)16-13-24-11-14-28-27(21-24)31-29(15-12-23-7-3-1-4-8-23)34(28)26-17-19-33(20-18-26)22-25-9-5-2-6-10-25/h1-11,13-14,16,21,26,36H,12,15,17-20,22H2,(H,32,35)/b16-13+.
What are the key properties of (E)-3-[1-(1-benzylpiperidin-4-yl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-(1-benzylpiperidin-4-yl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 480.61 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(1-benzylpiperidin-4-yl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 11751988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).