6-[(5-butoxy-2-chlorobenzoyl)amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide

C28H28Cl2N4O4 — CID 71267459

About 6-[(5-butoxy-2-chlorobenzoyl)amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide

6-[(5-butoxy-2-chlorobenzoyl)amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide (PubChem CID 71267459) has the molecular formula C28H28Cl2N4O4 and a molecular weight of 555.46 g/mol. Its IUPAC name is 6-[(5-butoxy-2-chlorobenzoyl)amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(5-butoxy-2-chlorobenzoyl)amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide
• PubChem CID: 71267459
• Molecular Formula: C28H28Cl2N4O4
• Molecular Weight: 555.46 g/mol
• Exact Mass: 554.15
• IUPAC Name: 6-[(5-butoxy-2-chlorobenzoyl)amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide
• SMILES: CCCCOc1ccc(Cl)c(C(=O)Nc2cc(C(=O)Nc3cccc(Cl)c3C)c3nc(COC)[nH]c3c2)c1
• InChI: InChI=1S/C28H28Cl2N4O4/c1-4-5-11-38-18-9-10-22(30)19(14-18)27(35)31-17-12-20(26-24(13-17)32-25(34-26)15-37-3)28(36)33-23-8-6-7-21(29)16(23)2/h6-10,12-14H,4-5,11,15H2,1-3H3,(H,31,35)(H,32,34)(H,33,36)
• InChIKey: OCCMYFBHIWSCFQ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 105.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(5-butoxy-2-chlorobenzoyl)amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide?

The IUPAC name of 6-[(5-butoxy-2-chlorobenzoyl)amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide (CID 71267459) is 6-[(5-butoxy-2-chlorobenzoyl)amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for 6-[(5-butoxy-2-chlorobenzoyl)amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide?

The canonical SMILES for 6-[(5-butoxy-2-chlorobenzoyl)amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide is CCCCOc1ccc(Cl)c(C(=O)Nc2cc(C(=O)Nc3cccc(Cl)c3C)c3nc(COC)[nH]c3c2)c1.

What is the InChIKey of 6-[(5-butoxy-2-chlorobenzoyl)amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide?

The InChIKey is OCCMYFBHIWSCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O4/c1-4-5-11-38-18-9-10-22(30)19(14-18)27(35)31-17-12-20(26-24(13-17)32-25(34-26)15-37-3)28(36)33-23-8-6-7-21(29)16(23)2/h6-10,12-14H,4-5,11,15H2,1-3H3,(H,31,35)(H,32,34)(H,33,36).

What are the key properties of 6-[(5-butoxy-2-chlorobenzoyl)amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide?

6-[(5-butoxy-2-chlorobenzoyl)amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide has a molecular weight of 555.46 g/mol, XLogP of 7.01, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-butoxy-2-chlorobenzoyl)amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 71267459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).