About 2-[5-carbamimidoyl-2-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]benzimidazol-1-yl]-N-cyclohexylacetamide
2-[5-carbamimidoyl-2-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]benzimidazol-1-yl]-N-cyclohexylacetamide (PubChem CID 18536323) has the molecular formula C27H36N8O
and a molecular weight of 488.64 g/mol. Its IUPAC name is 2-[5-carbamimidoyl-2-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]benzimidazol-1-yl]-N-cyclohexylacetamide.
Molecular Properties
| Compound Name | 2-[5-carbamimidoyl-2-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]benzimidazol-1-yl]-N-cyclohexylacetamide |
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| PubChem CID | 18536323 |
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| Molecular Formula | C27H36N8O |
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| Molecular Weight | 488.64 g/mol |
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| Exact Mass | 488.30 |
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| IUPAC Name | 2-[5-carbamimidoyl-2-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]benzimidazol-1-yl]-N-cyclohexylacetamide |
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| SMILES | [H]/N=C(\N)c1ccc2c(c1)nc(CNC1CCN(c3ccncc3)CC1)n2CC(=O)NC1CCCCC1 |
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| InChI | InChI=1S/C27H36N8O/c28-27(29)19-6-7-24-23(16-19)33-25(35(24)18-26(36)32-21-4-2-1-3-5-21)17-31-20-10-14-34(15-11-20)22-8-12-30-13-9-22/h6-9,12-13,16,20-21,31H,1-5,10-11,14-15,17-18H2,(H3,28,29)(H,32,36) |
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| InChIKey | XWJGUGOTRFYWEP-UHFFFAOYSA-N |
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| XLogP | 2.92 |
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| TPSA | 124.95 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 488.64 |
| LogP ≤ 5 | 2.92 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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 2-[5-carbamimidoyl-2-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]benzimidazol-1-yl]-N-cyclohexylacetamide?
The IUPAC name of 2-[5-carbamimidoyl-2-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]benzimidazol-1-yl]-N-cyclohexylacetamide (CID 18536323) is 2-[5-carbamimidoyl-2-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]benzimidazol-1-yl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[5-carbamimidoyl-2-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]benzimidazol-1-yl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[5-carbamimidoyl-2-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]benzimidazol-1-yl]-N-cyclohexylacetamide is [H]/N=C(\N)c1ccc2c(c1)nc(CNC1CCN(c3ccncc3)CC1)n2CC(=O)NC1CCCCC1.
What is the InChIKey of 2-[5-carbamimidoyl-2-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]benzimidazol-1-yl]-N-cyclohexylacetamide?
The InChIKey is XWJGUGOTRFYWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O/c28-27(29)19-6-7-24-23(16-19)33-25(35(24)18-26(36)32-21-4-2-1-3-5-21)17-31-20-10-14-34(15-11-20)22-8-12-30-13-9-22/h6-9,12-13,16,20-21,31H,1-5,10-11,14-15,17-18H2,(H3,28,29)(H,32,36).
What are the key properties of 2-[5-carbamimidoyl-2-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]benzimidazol-1-yl]-N-cyclohexylacetamide?
2-[5-carbamimidoyl-2-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]benzimidazol-1-yl]-N-cyclohexylacetamide has a molecular weight of 488.64 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carbamimidoyl-2-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]benzimidazol-1-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 18536323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).