N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide

C31H38N6O4 — CID 18354797

About N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide

N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide (PubChem CID 18354797) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide
• PubChem CID: 18354797
• Molecular Formula: C31H38N6O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCCN)ccc1NC(=O)c1cccc2[nH]c(CN)nc12
• InChI: InChI=1S/C31H38N6O4/c1-20-11-14-25(27(17-20)41-16-7-5-4-6-15-32)37(2)31(39)21-12-13-23(26(18-21)40-3)35-30(38)22-9-8-10-24-29(22)36-28(19-33)34-24/h8-14,17-18H,4-7,15-16,19,32-33H2,1-3H3,(H,34,36)(H,35,38)
• InChIKey: RQLWAENJAUISSN-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 148.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide?

The IUPAC name of N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide (CID 18354797) is N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide?

The canonical SMILES for N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCCN)ccc1NC(=O)c1cccc2[nH]c(CN)nc12.

What is the InChIKey of N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide?

The InChIKey is RQLWAENJAUISSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-20-11-14-25(27(17-20)41-16-7-5-4-6-15-32)37(2)31(39)21-12-13-23(26(18-21)40-3)35-30(38)22-9-8-10-24-29(22)36-28(19-33)34-24/h8-14,17-18H,4-7,15-16,19,32-33H2,1-3H3,(H,34,36)(H,35,38).

What are the key properties of N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide?

N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 4.77, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 18354797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).