N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C33H36N6OS — CID 70033657

About N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 70033657) has the molecular formula C33H36N6OS and a molecular weight of 564.76 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 70033657
• Molecular Formula: C33H36N6OS
• Molecular Weight: 564.76 g/mol
• Exact Mass: 564.27
• IUPAC Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)CCCc4ccccc4)ccc3n2Cc2cccs2)cc1
• InChI: InChI=1S/C33H36N6OS/c34-18-20-38(19-4-8-24-6-2-1-3-7-24)33(40)27-15-16-30-29(22-27)37-31(39(30)23-28-9-5-21-41-28)17-12-25-10-13-26(14-11-25)32(35)36/h1-3,5-7,9-11,13-16,21-22H,4,8,12,17-20,23,34H2,(H3,35,36)
• InChIKey: WYFYITJGUDGHLX-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 114.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.76
LogP ≤ 5	5.25
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-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The IUPAC name of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 70033657) is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)CCCc4ccccc4)ccc3n2Cc2cccs2)cc1.

What is the InChIKey of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The InChIKey is WYFYITJGUDGHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6OS/c34-18-20-38(19-4-8-24-6-2-1-3-7-24)33(40)27-15-16-30-29(22-27)37-31(39(30)23-28-9-5-21-41-28)17-12-25-10-13-26(14-11-25)32(35)36/h1-3,5-7,9-11,13-16,21-22H,4,8,12,17-20,23,34H2,(H3,35,36).

What are the key properties of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 564.76 g/mol, XLogP of 5.25, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 70033657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).