About N-[2-[4-[5-[2-[(4-butylphenyl)methylamino]-1H-imidazol-5-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide
N-[2-[4-[5-[2-[(4-butylphenyl)methylamino]-1H-imidazol-5-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide (PubChem CID 71528801) has the molecular formula C35H49N7O
and a molecular weight of 583.83 g/mol. Its IUPAC name is N-[2-[4-[5-[2-[(4-butylphenyl)methylamino]-1H-imidazol-5-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide.
Molecular Properties
| Compound Name | N-[2-[4-[5-[2-[(4-butylphenyl)methylamino]-1H-imidazol-5-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide |
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| PubChem CID | 71528801 |
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| Molecular Formula | C35H49N7O |
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| Molecular Weight | 583.83 g/mol |
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| Exact Mass | 583.40 |
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| IUPAC Name | N-[2-[4-[5-[2-[(4-butylphenyl)methylamino]-1H-imidazol-5-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide |
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| SMILES | CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cnc(NCc4ccc(CCCC)cc4)[nH]3)nn2)cc1 |
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| InChI | InChI=1S/C35H49N7O/c1-3-5-8-12-29-19-21-31(22-20-29)34(43)36-23-24-42-27-33(40-41-42)14-10-7-9-13-32-26-38-35(39-32)37-25-30-17-15-28(16-18-30)11-6-4-2/h15-22,26-27H,3-14,23-25H2,1-2H3,(H,36,43)(H2,37,38,39) |
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| InChIKey | LKXXTYMVUNATQX-UHFFFAOYSA-N |
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| XLogP | 7.07 |
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| TPSA | 100.52 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.83 |
| LogP ≤ 5 | 7.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[4-[5-[2-[(4-butylphenyl)methylamino]-1H-imidazol-5-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide?
The IUPAC name of N-[2-[4-[5-[2-[(4-butylphenyl)methylamino]-1H-imidazol-5-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide (CID 71528801) is N-[2-[4-[5-[2-[(4-butylphenyl)methylamino]-1H-imidazol-5-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide.
What is the SMILES notation for N-[2-[4-[5-[2-[(4-butylphenyl)methylamino]-1H-imidazol-5-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide?
The canonical SMILES for N-[2-[4-[5-[2-[(4-butylphenyl)methylamino]-1H-imidazol-5-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cnc(NCc4ccc(CCCC)cc4)[nH]3)nn2)cc1.
What is the InChIKey of N-[2-[4-[5-[2-[(4-butylphenyl)methylamino]-1H-imidazol-5-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide?
The InChIKey is LKXXTYMVUNATQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N7O/c1-3-5-8-12-29-19-21-31(22-20-29)34(43)36-23-24-42-27-33(40-41-42)14-10-7-9-13-32-26-38-35(39-32)37-25-30-17-15-28(16-18-30)11-6-4-2/h15-22,26-27H,3-14,23-25H2,1-2H3,(H,36,43)(H2,37,38,39).
What are the key properties of N-[2-[4-[5-[2-[(4-butylphenyl)methylamino]-1H-imidazol-5-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide?
N-[2-[4-[5-[2-[(4-butylphenyl)methylamino]-1H-imidazol-5-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide has a molecular weight of 583.83 g/mol, XLogP of 7.07, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[5-[2-[(4-butylphenyl)methylamino]-1H-imidazol-5-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide is sourced from PubChem (CID 71528801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).