About N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide
N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 11399319) has the molecular formula C38H42N8
and a molecular weight of 610.81 g/mol. Its IUPAC name is N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide.
Molecular Properties
| Compound Name | N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide |
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| PubChem CID | 11399319 |
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| Molecular Formula | C38H42N8 |
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| Molecular Weight | 610.81 g/mol |
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| Exact Mass | 610.35 |
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| IUPAC Name | N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide |
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| SMILES | CCCC/N=C(\N)c1ccc2nc(-c3ccc(CCc4ccc(-c5nc6ccc(/C(N)=N/CCCC)cc6[nH]5)cc4)cc3)[nH]c2c1 |
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| InChI | InChI=1S/C38H42N8/c1-3-5-21-41-35(39)29-17-19-31-33(23-29)45-37(43-31)27-13-9-25(10-14-27)7-8-26-11-15-28(16-12-26)38-44-32-20-18-30(24-34(32)46-38)36(40)42-22-6-4-2/h9-20,23-24H,3-8,21-22H2,1-2H3,(H2,39,41)(H2,40,42)(H,43,45)(H,44,46) |
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| InChIKey | NDXCDBBFIUYZEU-UHFFFAOYSA-N |
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| XLogP | 7.57 |
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| TPSA | 134.12 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.81 |
| LogP ≤ 5 | 7.57 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide (CID 11399319) is N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide is CCCC/N=C(\N)c1ccc2nc(-c3ccc(CCc4ccc(-c5nc6ccc(/C(N)=N/CCCC)cc6[nH]5)cc4)cc3)[nH]c2c1.
What is the InChIKey of N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is NDXCDBBFIUYZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8/c1-3-5-21-41-35(39)29-17-19-31-33(23-29)45-37(43-31)27-13-9-25(10-14-27)7-8-26-11-15-28(16-12-26)38-44-32-20-18-30(24-34(32)46-38)36(40)42-22-6-4-2/h9-20,23-24H,3-8,21-22H2,1-2H3,(H2,39,41)(H2,40,42)(H,43,45)(H,44,46).
What are the key properties of N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide?
N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 610.81 g/mol, XLogP of 7.57, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 11399319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).