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

C38H43N7O — CID 18674410

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

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide (PubChem CID 18674410) has the molecular formula C38H43N7O and a molecular weight of 613.81 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide
• PubChem CID: 18674410
• Molecular Formula: C38H43N7O
• Molecular Weight: 613.81 g/mol
• Exact Mass: 613.35
• IUPAC Name: N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)c4ccccn4)ccc3n2CCC2CCCCC2)cc1
• InChI: InChI=1S/C38H43N7O/c39-25-29-9-11-30(12-10-29)26-45(35-8-4-5-22-42-35)38(46)32-18-19-34-33(24-32)43-36(44(34)23-21-27-6-2-1-3-7-27)20-15-28-13-16-31(17-14-28)37(40)41/h4-5,8-14,16-19,22,24,27H,1-3,6-7,15,20-21,23,25-26,39H2,(H3,40,41)
• InChIKey: LYZHGKUPDBWAIB-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 126.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.81
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide?

The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide (CID 18674410) is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide.

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

The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)c4ccccn4)ccc3n2CCC2CCCCC2)cc1.

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

The InChIKey is LYZHGKUPDBWAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N7O/c39-25-29-9-11-30(12-10-29)26-45(35-8-4-5-22-42-35)38(46)32-18-19-34-33(24-32)43-36(44(34)23-21-27-6-2-1-3-7-27)20-15-28-13-16-31(17-14-28)37(40)41/h4-5,8-14,16-19,22,24,27H,1-3,6-7,15,20-21,23,25-26,39H2,(H3,40,41).

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

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide has a molecular weight of 613.81 g/mol, XLogP of 6.78, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 18674410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).