1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-fluorophenyl)urea

C30H32FN7O2 — CID 22569915

About 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-fluorophenyl)urea

1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-fluorophenyl)urea (PubChem CID 22569915) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-fluorophenyl)urea
• PubChem CID: 22569915
• Molecular Formula: C30H32FN7O2
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.26
• IUPAC Name: 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-fluorophenyl)urea
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N4CCC(NC(=O)Nc5cccc(F)c5)CC4)ccc3n2C)cc1
• InChI: InChI=1S/C30H32FN7O2/c1-37-26-11-10-21(17-25(26)36-27(37)12-7-19-5-8-20(9-6-19)28(32)33)29(39)38-15-13-23(14-16-38)34-30(40)35-24-4-2-3-22(31)18-24/h2-6,8-11,17-18,23H,7,12-16H2,1H3,(H3,32,33)(H2,34,35,40)
• InChIKey: CHMAGTRFPVQGPJ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 129.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-fluorophenyl)urea?

The IUPAC name of 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-fluorophenyl)urea (CID 22569915) is 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-fluorophenyl)urea.

What is the SMILES notation for 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-fluorophenyl)urea?

The canonical SMILES for 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-fluorophenyl)urea is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N4CCC(NC(=O)Nc5cccc(F)c5)CC4)ccc3n2C)cc1.

What is the InChIKey of 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-fluorophenyl)urea?

The InChIKey is CHMAGTRFPVQGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-37-26-11-10-21(17-25(26)36-27(37)12-7-19-5-8-20(9-6-19)28(32)33)29(39)38-15-13-23(14-16-38)34-30(40)35-24-4-2-3-22(31)18-24/h2-6,8-11,17-18,23H,7,12-16H2,1H3,(H3,32,33)(H2,34,35,40).

What are the key properties of 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-fluorophenyl)urea?

1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-fluorophenyl)urea has a molecular weight of 541.63 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 22569915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).