N-benzyl-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]acetamide

C37H40ClN7O — CID 18763015

About N-benzyl-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]acetamide

N-benzyl-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]acetamide (PubChem CID 18763015) has the molecular formula C37H40ClN7O and a molecular weight of 634.23 g/mol. Its IUPAC name is N-benzyl-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]acetamide
• PubChem CID: 18763015
• Molecular Formula: C37H40ClN7O
• Molecular Weight: 634.23 g/mol
• Exact Mass: 633.30
• IUPAC Name: N-benzyl-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]acetamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(N(Cc4ccccc4)C(=O)CN4CCC(Nc5ccccc5Cl)CC4)ccc3n2C)cc1
• InChI: InChI=1S/C37H40ClN7O/c1-43-34-17-16-30(23-33(34)42-35(43)18-13-26-11-14-28(15-12-26)37(39)40)45(24-27-7-3-2-4-8-27)36(46)25-44-21-19-29(20-22-44)41-32-10-6-5-9-31(32)38/h2-12,14-17,23,29,41H,13,18-22,24-25H2,1H3,(H3,39,40)
• InChIKey: IHRTVKRGFMLZJQ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.23
LogP ≤ 5	6.41
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-benzyl-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]acetamide?

The IUPAC name of N-benzyl-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]acetamide (CID 18763015) is N-benzyl-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]acetamide.

What is the SMILES notation for N-benzyl-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]acetamide?

The canonical SMILES for N-benzyl-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(N(Cc4ccccc4)C(=O)CN4CCC(Nc5ccccc5Cl)CC4)ccc3n2C)cc1.

What is the InChIKey of N-benzyl-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]acetamide?

The InChIKey is IHRTVKRGFMLZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN7O/c1-43-34-17-16-30(23-33(34)42-35(43)18-13-26-11-14-28(15-12-26)37(39)40)45(24-27-7-3-2-4-8-27)36(46)25-44-21-19-29(20-22-44)41-32-10-6-5-9-31(32)38/h2-12,14-17,23,29,41H,13,18-22,24-25H2,1H3,(H3,39,40).

What are the key properties of N-benzyl-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]acetamide?

N-benzyl-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]acetamide has a molecular weight of 634.23 g/mol, XLogP of 6.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]acetamide is sourced from PubChem (CID 18763015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).