About N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide
N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide (PubChem CID 18763056) has the molecular formula C31H36ClN7O
and a molecular weight of 558.13 g/mol. Its IUPAC name is N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide.
Molecular Properties
| Compound Name | N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide |
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| PubChem CID | 18763056 |
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| Molecular Formula | C31H36ClN7O |
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| Molecular Weight | 558.13 g/mol |
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| Exact Mass | 557.27 |
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| IUPAC Name | N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide |
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| SMILES | [H]/N=C(\N)c1ccc(CCc2nc3cc(N(C)C(=O)CN4CCC(Nc5ccc(Cl)cc5)CC4)ccc3n2C)cc1 |
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| InChI | InChI=1S/C31H36ClN7O/c1-37(30(40)20-39-17-15-25(16-18-39)35-24-10-8-23(32)9-11-24)26-12-13-28-27(19-26)36-29(38(28)2)14-5-21-3-6-22(7-4-21)31(33)34/h3-4,6-13,19,25,35H,5,14-18,20H2,1-2H3,(H3,33,34) |
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| InChIKey | GEMGOGYCFVKVMF-UHFFFAOYSA-N |
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| XLogP | 4.84 |
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| TPSA | 103.27 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.13 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide?
The IUPAC name of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide (CID 18763056) is N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(N(C)C(=O)CN4CCC(Nc5ccc(Cl)cc5)CC4)ccc3n2C)cc1.
What is the InChIKey of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide?
The InChIKey is GEMGOGYCFVKVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN7O/c1-37(30(40)20-39-17-15-25(16-18-39)35-24-10-8-23(32)9-11-24)26-12-13-28-27(19-26)36-29(38(28)2)14-5-21-3-6-22(7-4-21)31(33)34/h3-4,6-13,19,25,35H,5,14-18,20H2,1-2H3,(H3,33,34).
What are the key properties of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide?
N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide has a molecular weight of 558.13 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 18763056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).