N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide

C40H46N6O — CID 18674400

About N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide (PubChem CID 18674400) has the molecular formula C40H46N6O and a molecular weight of 626.85 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide
• PubChem CID: 18674400
• Molecular Formula: C40H46N6O
• Molecular Weight: 626.85 g/mol
• Exact Mass: 626.37
• IUPAC Name: N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccccc4)Cc4ccc(CN)cc4)ccc3n2CCC2CCCCC2)cc1
• InChI: InChI=1S/C40H46N6O/c41-26-31-11-13-33(14-12-31)28-45(27-32-9-5-2-6-10-32)40(47)35-20-21-37-36(25-35)44-38(46(37)24-23-29-7-3-1-4-8-29)22-17-30-15-18-34(19-16-30)39(42)43/h2,5-6,9-16,18-21,25,29H,1,3-4,7-8,17,22-24,26-28,41H2,(H3,42,43)
• InChIKey: ABULYPOEWKOPOR-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 114.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.85
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide?

The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide (CID 18674400) is N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccccc4)Cc4ccc(CN)cc4)ccc3n2CCC2CCCCC2)cc1.

What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide?

The InChIKey is ABULYPOEWKOPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N6O/c41-26-31-11-13-33(14-12-31)28-45(27-32-9-5-2-6-10-32)40(47)35-20-21-37-36(25-35)44-38(46(37)24-23-29-7-3-1-4-8-29)22-17-30-15-18-34(19-16-30)39(42)43/h2,5-6,9-16,18-21,25,29H,1,3-4,7-8,17,22-24,26-28,41H2,(H3,42,43).

What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide?

N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide has a molecular weight of 626.85 g/mol, XLogP of 7.38, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 18674400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).