N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide

C30H33FN6O — CID 18674411

About N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 18674411) has the molecular formula C30H33FN6O and a molecular weight of 512.63 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide
• PubChem CID: 18674411
• Molecular Formula: C30H33FN6O
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.27
• IUPAC Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)Cc4ccccc4F)ccc3n2CC2CC2)cc1
• InChI: InChI=1S/C30H33FN6O/c31-25-4-2-1-3-24(25)19-36(16-15-32)30(38)23-12-13-27-26(17-23)35-28(37(27)18-21-5-6-21)14-9-20-7-10-22(11-8-20)29(33)34/h1-4,7-8,10-13,17,21H,5-6,9,14-16,18-19,32H2,(H3,33,34)
• InChIKey: FOOOIWZLHIWNQA-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 114.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
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 N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide?

The IUPAC name of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide (CID 18674411) is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide.

What is the SMILES notation for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)Cc4ccccc4F)ccc3n2CC2CC2)cc1.

What is the InChIKey of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide?

The InChIKey is FOOOIWZLHIWNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O/c31-25-4-2-1-3-24(25)19-36(16-15-32)30(38)23-12-13-27-26(17-23)35-28(37(27)18-21-5-6-21)14-9-20-7-10-22(11-8-20)29(33)34/h1-4,7-8,10-13,17,21H,5-6,9,14-16,18-19,32H2,(H3,33,34).

What are the key properties of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide?

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 4.26, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 18674411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).