About 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide
2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide (PubChem CID 22100722) has the molecular formula C29H34N8O
and a molecular weight of 510.65 g/mol. Its IUPAC name is 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide.
Molecular Properties
| Compound Name | 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide |
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| PubChem CID | 22100722 |
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| Molecular Formula | C29H34N8O |
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| Molecular Weight | 510.65 g/mol |
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| Exact Mass | 510.29 |
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| IUPAC Name | 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide |
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| SMILES | [H]/N=C(\N)c1ccc(Cn2c(C)nc3ccc(N(CC(N)=O)C4CCN(/C(C)=N/[H])CC4)cc32)c2ccccc12 |
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| InChI | InChI=1S/C29H34N8O/c1-18(30)35-13-11-21(12-14-35)37(17-28(31)38)22-8-10-26-27(15-22)36(19(2)34-26)16-20-7-9-25(29(32)33)24-6-4-3-5-23(20)24/h3-10,15,21,30H,11-14,16-17H2,1-2H3,(H2,31,38)(H3,32,33)/b30-18+ |
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| InChIKey | FECSZTYWVJDHOU-UXHLAJHPSA-N |
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| XLogP | 3.58 |
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| TPSA | 141.11 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.65 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 4 |
| 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 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide?
The IUPAC name of 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide (CID 22100722) is 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide.
What is the SMILES notation for 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide?
The canonical SMILES for 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide is [H]/N=C(\N)c1ccc(Cn2c(C)nc3ccc(N(CC(N)=O)C4CCN(/C(C)=N/[H])CC4)cc32)c2ccccc12.
What is the InChIKey of 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide?
The InChIKey is FECSZTYWVJDHOU-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H34N8O/c1-18(30)35-13-11-21(12-14-35)37(17-28(31)38)22-8-10-26-27(15-22)36(19(2)34-26)16-20-7-9-25(29(32)33)24-6-4-3-5-23(20)24/h3-10,15,21,30H,11-14,16-17H2,1-2H3,(H2,31,38)(H3,32,33)/b30-18+.
What are the key properties of 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide?
2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide has a molecular weight of 510.65 g/mol, XLogP of 3.58, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide is sourced from PubChem (CID 22100722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).