About 4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide
4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide (PubChem CID 138648896) has the molecular formula C28H30N8O2
and a molecular weight of 510.60 g/mol. Its IUPAC name is 4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide.
Molecular Properties
| Compound Name | 4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide |
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| PubChem CID | 138648896 |
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| Molecular Formula | C28H30N8O2 |
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| Molecular Weight | 510.60 g/mol |
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| Exact Mass | 510.25 |
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| IUPAC Name | 4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide |
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| SMILES | [H]/N=C(\N)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCC/C(N)=N/[H])cc5[nH]4)cc3)[nH]c2c1 |
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| InChI | InChI=1S/C28H30N8O2/c29-25(30)3-1-13-37-19-9-11-21-23(15-19)35-27(33-21)17-5-7-18(8-6-17)28-34-22-12-10-20(16-24(22)36-28)38-14-2-4-26(31)32/h5-12,15-16H,1-4,13-14H2,(H3,29,30)(H3,31,32)(H,33,35)(H,34,36) |
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| InChIKey | GQVRMIIIIOTZDW-UHFFFAOYSA-N |
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| XLogP | 4.96 |
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| TPSA | 175.56 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.60 |
| LogP ≤ 5 | 4.96 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
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 4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide?
The IUPAC name of 4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide (CID 138648896) is 4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide.
What is the SMILES notation for 4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide?
The canonical SMILES for 4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide is [H]/N=C(\N)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCC/C(N)=N/[H])cc5[nH]4)cc3)[nH]c2c1.
What is the InChIKey of 4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide?
The InChIKey is GQVRMIIIIOTZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c29-25(30)3-1-13-37-19-9-11-21-23(15-19)35-27(33-21)17-5-7-18(8-6-17)28-34-22-12-10-20(16-24(22)36-28)38-14-2-4-26(31)32/h5-12,15-16H,1-4,13-14H2,(H3,29,30)(H3,31,32)(H,33,35)(H,34,36).
What are the key properties of 4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide?
4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide has a molecular weight of 510.60 g/mol, XLogP of 4.96, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide is sourced from PubChem (CID 138648896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).