About 2-[[1-[2-[(8-hydroxyquinolin-2-yl)methylamino]ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
2-[[1-[2-[(8-hydroxyquinolin-2-yl)methylamino]ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 70138730) has the molecular formula C28H26N8O
and a molecular weight of 490.57 g/mol. Its IUPAC name is 2-[[1-[2-[(8-hydroxyquinolin-2-yl)methylamino]ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.
Molecular Properties
| Compound Name | 2-[[1-[2-[(8-hydroxyquinolin-2-yl)methylamino]ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide |
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| PubChem CID | 70138730 |
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| Molecular Formula | C28H26N8O |
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| Molecular Weight | 490.57 g/mol |
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| Exact Mass | 490.22 |
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| IUPAC Name | 2-[[1-[2-[(8-hydroxyquinolin-2-yl)methylamino]ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide |
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| SMILES | [H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4n3CCNCc3ccc4cccc(O)c4n3)[nH]c2c1 |
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| InChI | InChI=1S/C28H26N8O/c29-28(30)18-9-11-20-22(14-18)34-25(33-20)15-26-35-21-5-1-2-6-23(21)36(26)13-12-31-16-19-10-8-17-4-3-7-24(37)27(17)32-19/h1-11,14,31,37H,12-13,15-16H2,(H3,29,30)(H,33,34) |
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| InChIKey | QKCHNHJKKYWLHJ-UHFFFAOYSA-N |
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| XLogP | 3.83 |
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| TPSA | 141.52 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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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 | 490.57 |
| LogP ≤ 5 | 3.83 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
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 2-[[1-[2-[(8-hydroxyquinolin-2-yl)methylamino]ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[[1-[2-[(8-hydroxyquinolin-2-yl)methylamino]ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (CID 70138730) is 2-[[1-[2-[(8-hydroxyquinolin-2-yl)methylamino]ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[[1-[2-[(8-hydroxyquinolin-2-yl)methylamino]ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[[1-[2-[(8-hydroxyquinolin-2-yl)methylamino]ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4n3CCNCc3ccc4cccc(O)c4n3)[nH]c2c1.
What is the InChIKey of 2-[[1-[2-[(8-hydroxyquinolin-2-yl)methylamino]ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is QKCHNHJKKYWLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O/c29-28(30)18-9-11-20-22(14-18)34-25(33-20)15-26-35-21-5-1-2-6-23(21)36(26)13-12-31-16-19-10-8-17-4-3-7-24(37)27(17)32-19/h1-11,14,31,37H,12-13,15-16H2,(H3,29,30)(H,33,34).
What are the key properties of 2-[[1-[2-[(8-hydroxyquinolin-2-yl)methylamino]ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
2-[[1-[2-[(8-hydroxyquinolin-2-yl)methylamino]ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 490.57 g/mol, XLogP of 3.83, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(8-hydroxyquinolin-2-yl)methylamino]ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 70138730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).