N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide

C34H47N7O2 — CID 71497845

About N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide

N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide (PubChem CID 71497845) has the molecular formula C34H47N7O2 and a molecular weight of 585.80 g/mol. Its IUPAC name is N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide
• PubChem CID: 71497845
• Molecular Formula: C34H47N7O2
• Molecular Weight: 585.80 g/mol
• Exact Mass: 585.38
• IUPAC Name: N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide
• SMILES: CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cnc(N)n3Cc3ccc(OCCC)cc3)nn2)cc1
• InChI: InChI=1S/C34H47N7O2/c1-3-5-7-10-27-13-17-29(18-14-27)33(42)36-21-22-40-26-30(38-39-40)11-8-6-9-12-31-24-37-34(35)41(31)25-28-15-19-32(20-16-28)43-23-4-2/h13-20,24,26H,3-12,21-23,25H2,1-2H3,(H2,35,37)(H,36,42)
• InChIKey: KRJFGHYDTKNRSN-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 112.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.80
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide?

The IUPAC name of N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide (CID 71497845) is N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide.

What is the SMILES notation for N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide?

The canonical SMILES for N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cnc(N)n3Cc3ccc(OCCC)cc3)nn2)cc1.

What is the InChIKey of N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide?

The InChIKey is KRJFGHYDTKNRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N7O2/c1-3-5-7-10-27-13-17-29(18-14-27)33(42)36-21-22-40-26-30(38-39-40)11-8-6-9-12-31-24-37-34(35)41(31)25-28-15-19-32(20-16-28)43-23-4-2/h13-20,24,26H,3-12,21-23,25H2,1-2H3,(H2,35,37)(H,36,42).

What are the key properties of N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide?

N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide has a molecular weight of 585.80 g/mol, XLogP of 6.01, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide is sourced from PubChem (CID 71497845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).