About N-[5-[bis(butylamino)amino]-2-[[1-(butylamino)-4,5-dicyanoimidazol-2-yl]diazenyl]phenyl]acetamide
N-[5-[bis(butylamino)amino]-2-[[1-(butylamino)-4,5-dicyanoimidazol-2-yl]diazenyl]phenyl]acetamide (PubChem CID 138530276) has the molecular formula C25H37N11O
and a molecular weight of 507.65 g/mol. Its IUPAC name is N-[5-[bis(butylamino)amino]-2-[[1-(butylamino)-4,5-dicyanoimidazol-2-yl]diazenyl]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[5-[bis(butylamino)amino]-2-[[1-(butylamino)-4,5-dicyanoimidazol-2-yl]diazenyl]phenyl]acetamide |
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| PubChem CID | 138530276 |
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| Molecular Formula | C25H37N11O |
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| Molecular Weight | 507.65 g/mol |
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| Exact Mass | 507.32 |
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| IUPAC Name | N-[5-[bis(butylamino)amino]-2-[[1-(butylamino)-4,5-dicyanoimidazol-2-yl]diazenyl]phenyl]acetamide |
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| SMILES | CCCCNN(NCCCC)c1ccc(/N=N/c2nc(C#N)c(C#N)n2NCCCC)c(NC(C)=O)c1 |
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| InChI | InChI=1S/C25H37N11O/c1-5-8-13-28-35-24(18-27)23(17-26)32-25(35)34-33-21-12-11-20(16-22(21)31-19(4)37)36(29-14-9-6-2)30-15-10-7-3/h11-12,16,28-30H,5-10,13-15H2,1-4H3,(H,31,37)/b34-33+ |
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| InChIKey | MLJGVEXSCUPZAY-JEIPZWNWSA-N |
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| XLogP | 4.76 |
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| TPSA | 158.55 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.65 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[bis(butylamino)amino]-2-[[1-(butylamino)-4,5-dicyanoimidazol-2-yl]diazenyl]phenyl]acetamide?
The IUPAC name of N-[5-[bis(butylamino)amino]-2-[[1-(butylamino)-4,5-dicyanoimidazol-2-yl]diazenyl]phenyl]acetamide (CID 138530276) is N-[5-[bis(butylamino)amino]-2-[[1-(butylamino)-4,5-dicyanoimidazol-2-yl]diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[5-[bis(butylamino)amino]-2-[[1-(butylamino)-4,5-dicyanoimidazol-2-yl]diazenyl]phenyl]acetamide?
The canonical SMILES for N-[5-[bis(butylamino)amino]-2-[[1-(butylamino)-4,5-dicyanoimidazol-2-yl]diazenyl]phenyl]acetamide is CCCCNN(NCCCC)c1ccc(/N=N/c2nc(C#N)c(C#N)n2NCCCC)c(NC(C)=O)c1.
What is the InChIKey of N-[5-[bis(butylamino)amino]-2-[[1-(butylamino)-4,5-dicyanoimidazol-2-yl]diazenyl]phenyl]acetamide?
The InChIKey is MLJGVEXSCUPZAY-JEIPZWNWSA-N. The full InChI is InChI=1S/C25H37N11O/c1-5-8-13-28-35-24(18-27)23(17-26)32-25(35)34-33-21-12-11-20(16-22(21)31-19(4)37)36(29-14-9-6-2)30-15-10-7-3/h11-12,16,28-30H,5-10,13-15H2,1-4H3,(H,31,37)/b34-33+.
What are the key properties of N-[5-[bis(butylamino)amino]-2-[[1-(butylamino)-4,5-dicyanoimidazol-2-yl]diazenyl]phenyl]acetamide?
N-[5-[bis(butylamino)amino]-2-[[1-(butylamino)-4,5-dicyanoimidazol-2-yl]diazenyl]phenyl]acetamide has a molecular weight of 507.65 g/mol, XLogP of 4.76, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[bis(butylamino)amino]-2-[[1-(butylamino)-4,5-dicyanoimidazol-2-yl]diazenyl]phenyl]acetamide is sourced from PubChem (CID 138530276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).