N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-iodoanilino)piperidin-1-yl]propanamide

C31H36IN7O — CID 91322915

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

N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-iodoanilino)piperidin-1-yl]propanamide (PubChem CID 91322915) has the molecular formula C31H36IN7O and a molecular weight of 649.58 g/mol. Its IUPAC name is N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-iodoanilino)piperidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-iodoanilino)piperidin-1-yl]propanamide
• PubChem CID: 91322915
• Molecular Formula: C31H36IN7O
• Molecular Weight: 649.58 g/mol
• Exact Mass: 649.20
• IUPAC Name: N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-iodoanilino)piperidin-1-yl]propanamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(NC(=O)C(C)N4CCC(Nc5ccccc5I)CC4)ccc3n2C)cc1
• InChI: InChI=1S/C31H36IN7O/c1-20(39-17-15-23(16-18-39)35-26-6-4-3-5-25(26)32)31(40)36-24-12-13-28-27(19-24)37-29(38(28)2)14-9-21-7-10-22(11-8-21)30(33)34/h3-8,10-13,19-20,23,35H,9,14-18H2,1-2H3,(H3,33,34)(H,36,40)
• InChIKey: YTOXITXJRYIAJC-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 112.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-iodoanilino)piperidin-1-yl]propanamide?

The IUPAC name of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-iodoanilino)piperidin-1-yl]propanamide (CID 91322915) is N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-iodoanilino)piperidin-1-yl]propanamide.

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

The canonical SMILES for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-iodoanilino)piperidin-1-yl]propanamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(NC(=O)C(C)N4CCC(Nc5ccccc5I)CC4)ccc3n2C)cc1.

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

The InChIKey is YTOXITXJRYIAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36IN7O/c1-20(39-17-15-23(16-18-39)35-26-6-4-3-5-25(26)32)31(40)36-24-12-13-28-27(19-24)37-29(38(28)2)14-9-21-7-10-22(11-8-21)30(33)34/h3-8,10-13,19-20,23,35H,9,14-18H2,1-2H3,(H3,33,34)(H,36,40).

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

N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-iodoanilino)piperidin-1-yl]propanamide has a molecular weight of 649.58 g/mol, XLogP of 5.15, 9 rotatable bonds, 4 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-(2-iodoanilino)piperidin-1-yl]propanamide is sourced from PubChem (CID 91322915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).