2-benzyl-N-[[2-butoxy-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide

C31H36N4O2 — CID 91392135

About 2-benzyl-N-[[2-butoxy-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide

2-benzyl-N-[[2-butoxy-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 91392135) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-benzyl-N-[[2-butoxy-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[[2-butoxy-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide
• PubChem CID: 91392135
• Molecular Formula: C31H36N4O2
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.28
• IUPAC Name: 2-benzyl-N-[[2-butoxy-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide
• SMILES: CCCCOc1ccc(-c2ccc3nc(C)[nH]c3c2)cc1CNC(=O)N1CCCC1Cc1ccccc1
• InChI: InChI=1S/C31H36N4O2/c1-3-4-17-37-30-15-13-24(25-12-14-28-29(20-25)34-22(2)33-28)19-26(30)21-32-31(36)35-16-8-11-27(35)18-23-9-6-5-7-10-23/h5-7,9-10,12-15,19-20,27H,3-4,8,11,16-18,21H2,1-2H3,(H,32,36)(H,33,34)
• InChIKey: NVSMTLOIIVTLCX-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[[2-butoxy-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide?

The IUPAC name of 2-benzyl-N-[[2-butoxy-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 91392135) is 2-benzyl-N-[[2-butoxy-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for 2-benzyl-N-[[2-butoxy-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide?

The canonical SMILES for 2-benzyl-N-[[2-butoxy-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide is CCCCOc1ccc(-c2ccc3nc(C)[nH]c3c2)cc1CNC(=O)N1CCCC1Cc1ccccc1.

What is the InChIKey of 2-benzyl-N-[[2-butoxy-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide?

The InChIKey is NVSMTLOIIVTLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-3-4-17-37-30-15-13-24(25-12-14-28-29(20-25)34-22(2)33-28)19-26(30)21-32-31(36)35-16-8-11-27(35)18-23-9-6-5-7-10-23/h5-7,9-10,12-15,19-20,27H,3-4,8,11,16-18,21H2,1-2H3,(H,32,36)(H,33,34).

What are the key properties of 2-benzyl-N-[[2-butoxy-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide?

2-benzyl-N-[[2-butoxy-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[[2-butoxy-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 91392135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).