N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide

C34H40N6O3 — CID 10231922

About N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide

N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide (PubChem CID 10231922) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide
• PubChem CID: 10231922
• Molecular Formula: C34H40N6O3
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.32
• IUPAC Name: N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N4CCC(NC(=O)c5ccccc5)CC4)ccc3n2CCCOCC)cc1
• InChI: InChI=1S/C34H40N6O3/c1-2-43-22-6-19-40-30-15-14-27(23-29(30)38-31(40)16-11-24-9-12-25(13-10-24)32(35)36)34(42)39-20-17-28(18-21-39)37-33(41)26-7-4-3-5-8-26/h3-5,7-10,12-15,23,28H,2,6,11,16-22H2,1H3,(H3,35,36)(H,37,41)
• InChIKey: GIPZAMVAYSKZNK-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 126.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide?

The IUPAC name of N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide (CID 10231922) is N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide?

The canonical SMILES for N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N4CCC(NC(=O)c5ccccc5)CC4)ccc3n2CCCOCC)cc1.

What is the InChIKey of N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide?

The InChIKey is GIPZAMVAYSKZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-2-43-22-6-19-40-30-15-14-27(23-29(30)38-31(40)16-11-24-9-12-25(13-10-24)32(35)36)34(42)39-20-17-28(18-21-39)37-33(41)26-7-4-3-5-8-26/h3-5,7-10,12-15,23,28H,2,6,11,16-22H2,1H3,(H3,35,36)(H,37,41).

What are the key properties of N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide?

N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide has a molecular weight of 580.73 g/mol, XLogP of 4.57, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 10231922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).