N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide

C34H42N6O — CID 18674294

About N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide (PubChem CID 18674294) has the molecular formula C34H42N6O and a molecular weight of 550.75 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide
• PubChem CID: 18674294
• Molecular Formula: C34H42N6O
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.34
• IUPAC Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)CC4CCCCC4)ccc3n2CCc2ccccc2)cc1
• InChI: InChI=1S/C34H42N6O/c35-20-22-39(24-27-9-5-2-6-10-27)34(41)29-16-17-31-30(23-29)38-32(40(31)21-19-25-7-3-1-4-8-25)18-13-26-11-14-28(15-12-26)33(36)37/h1,3-4,7-8,11-12,14-17,23,27H,2,5-6,9-10,13,18-22,24,35H2,(H3,36,37)
• InChIKey: DGHSMVCLEMWPMF-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 114.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	5.33
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-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide?

The IUPAC name of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide (CID 18674294) is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)CC4CCCCC4)ccc3n2CCc2ccccc2)cc1.

What is the InChIKey of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide?

The InChIKey is DGHSMVCLEMWPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O/c35-20-22-39(24-27-9-5-2-6-10-27)34(41)29-16-17-31-30(23-29)38-32(40(31)21-19-25-7-3-1-4-8-25)18-13-26-11-14-28(15-12-26)33(36)37/h1,3-4,7-8,11-12,14-17,23,27H,2,5-6,9-10,13,18-22,24,35H2,(H3,36,37).

What are the key properties of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide?

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide has a molecular weight of 550.75 g/mol, XLogP of 5.33, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 18674294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).