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

C31H36ClN7O — CID 18763056

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

N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide (PubChem CID 18763056) has the molecular formula C31H36ClN7O and a molecular weight of 558.13 g/mol. Its IUPAC name is N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide
• PubChem CID: 18763056
• Molecular Formula: C31H36ClN7O
• Molecular Weight: 558.13 g/mol
• Exact Mass: 557.27
• IUPAC Name: N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(N(C)C(=O)CN4CCC(Nc5ccc(Cl)cc5)CC4)ccc3n2C)cc1
• InChI: InChI=1S/C31H36ClN7O/c1-37(30(40)20-39-17-15-25(16-18-39)35-24-10-8-23(32)9-11-24)26-12-13-28-27(19-26)36-29(38(28)2)14-5-21-3-6-22(7-4-21)31(33)34/h3-4,6-13,19,25,35H,5,14-18,20H2,1-2H3,(H3,33,34)
• InChIKey: GEMGOGYCFVKVMF-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.13
LogP ≤ 5	4.84
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-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide?

The IUPAC name of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide (CID 18763056) is N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide.

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

The canonical SMILES for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(N(C)C(=O)CN4CCC(Nc5ccc(Cl)cc5)CC4)ccc3n2C)cc1.

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

The InChIKey is GEMGOGYCFVKVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN7O/c1-37(30(40)20-39-17-15-25(16-18-39)35-24-10-8-23(32)9-11-24)26-12-13-28-27(19-26)36-29(38(28)2)14-5-21-3-6-22(7-4-21)31(33)34/h3-4,6-13,19,25,35H,5,14-18,20H2,1-2H3,(H3,33,34).

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

N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide has a molecular weight of 558.13 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(4-chloroanilino)piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 18763056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).