About [(1-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(2-iodoacetyl)amino]methyl 3-[2-(dimethylamino)ethylamino]propanoate
[(1-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(2-iodoacetyl)amino]methyl 3-[2-(dimethylamino)ethylamino]propanoate (PubChem CID 178166717) has the molecular formula C22H29F2IN6O3
and a molecular weight of 590.41 g/mol. Its IUPAC name is [(1-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(2-iodoacetyl)amino]methyl 3-[2-(dimethylamino)ethylamino]propanoate.
Molecular Properties
| Compound Name | [(1-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(2-iodoacetyl)amino]methyl 3-[2-(dimethylamino)ethylamino]propanoate |
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| PubChem CID | 178166717 |
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| Molecular Formula | C22H29F2IN6O3 |
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| Molecular Weight | 590.41 g/mol |
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| Exact Mass | 590.13 |
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| IUPAC Name | [(1-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(2-iodoacetyl)amino]methyl 3-[2-(dimethylamino)ethylamino]propanoate |
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| SMILES | CCCCn1c(N(COC(=O)CCNCCN(C)C)C(=O)CI)nc2c(F)cc(C#N)c(F)c21 |
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| InChI | InChI=1S/C22H29F2IN6O3/c1-4-5-9-30-21-19(24)15(13-26)11-16(23)20(21)28-22(30)31(17(32)12-25)14-34-18(33)6-7-27-8-10-29(2)3/h11,27H,4-10,12,14H2,1-3H3 |
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| InChIKey | HSWSBHUBEPJNBF-UHFFFAOYSA-N |
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| XLogP | 2.80 |
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| TPSA | 103.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 590.41 |
| LogP ≤ 5 | 2.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(1-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(2-iodoacetyl)amino]methyl 3-[2-(dimethylamino)ethylamino]propanoate?
The IUPAC name of [(1-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(2-iodoacetyl)amino]methyl 3-[2-(dimethylamino)ethylamino]propanoate (CID 178166717) is [(1-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(2-iodoacetyl)amino]methyl 3-[2-(dimethylamino)ethylamino]propanoate.
What is the SMILES notation for [(1-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(2-iodoacetyl)amino]methyl 3-[2-(dimethylamino)ethylamino]propanoate?
The canonical SMILES for [(1-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(2-iodoacetyl)amino]methyl 3-[2-(dimethylamino)ethylamino]propanoate is CCCCn1c(N(COC(=O)CCNCCN(C)C)C(=O)CI)nc2c(F)cc(C#N)c(F)c21.
What is the InChIKey of [(1-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(2-iodoacetyl)amino]methyl 3-[2-(dimethylamino)ethylamino]propanoate?
The InChIKey is HSWSBHUBEPJNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2IN6O3/c1-4-5-9-30-21-19(24)15(13-26)11-16(23)20(21)28-22(30)31(17(32)12-25)14-34-18(33)6-7-27-8-10-29(2)3/h11,27H,4-10,12,14H2,1-3H3.
What are the key properties of [(1-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(2-iodoacetyl)amino]methyl 3-[2-(dimethylamino)ethylamino]propanoate?
[(1-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(2-iodoacetyl)amino]methyl 3-[2-(dimethylamino)ethylamino]propanoate has a molecular weight of 590.41 g/mol, XLogP of 2.80, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(2-iodoacetyl)amino]methyl 3-[2-(dimethylamino)ethylamino]propanoate is sourced from PubChem (CID 178166717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).