About N-[2-[4-[5-(2-amino-1-benzylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride
N-[2-[4-[5-(2-amino-1-benzylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride (PubChem CID 71652510) has the molecular formula C31H42ClN7O
and a molecular weight of 564.18 g/mol. Its IUPAC name is N-[2-[4-[5-(2-amino-1-benzylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride.
Molecular Properties
| Compound Name | N-[2-[4-[5-(2-amino-1-benzylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride |
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| PubChem CID | 71652510 |
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| Molecular Formula | C31H42ClN7O |
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| Molecular Weight | 564.18 g/mol |
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| Exact Mass | 563.31 |
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| IUPAC Name | N-[2-[4-[5-(2-amino-1-benzylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride |
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| SMILES | CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cn(Cc4ccccc4)c(N)n3)nn2)cc1.Cl |
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| InChI | InChI=1S/C31H41N7O.ClH/c1-2-3-6-11-25-16-18-27(19-17-25)30(39)33-20-21-38-24-29(35-36-38)15-10-5-9-14-28-23-37(31(32)34-28)22-26-12-7-4-8-13-26;/h4,7-8,12-13,16-19,23-24H,2-3,5-6,9-11,14-15,20-22H2,1H3,(H2,32,34)(H,33,39);1H |
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| InChIKey | DMIHYFJZUAODSK-UHFFFAOYSA-N |
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| XLogP | 5.65 |
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| TPSA | 103.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.18 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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-amino-1-benzylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride?
The IUPAC name of N-[2-[4-[5-(2-amino-1-benzylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride (CID 71652510) is N-[2-[4-[5-(2-amino-1-benzylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-[4-[5-(2-amino-1-benzylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride?
The canonical SMILES for N-[2-[4-[5-(2-amino-1-benzylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride is CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cn(Cc4ccccc4)c(N)n3)nn2)cc1.Cl.
What is the InChIKey of N-[2-[4-[5-(2-amino-1-benzylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride?
The InChIKey is DMIHYFJZUAODSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O.ClH/c1-2-3-6-11-25-16-18-27(19-17-25)30(39)33-20-21-38-24-29(35-36-38)15-10-5-9-14-28-23-37(31(32)34-28)22-26-12-7-4-8-13-26;/h4,7-8,12-13,16-19,23-24H,2-3,5-6,9-11,14-15,20-22H2,1H3,(H2,32,34)(H,33,39);1H.
What are the key properties of N-[2-[4-[5-(2-amino-1-benzylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride?
N-[2-[4-[5-(2-amino-1-benzylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride has a molecular weight of 564.18 g/mol, XLogP of 5.65, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[5-(2-amino-1-benzylimidazol-4-yl)pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride is sourced from PubChem (CID 71652510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).