2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]pentyl]acetamide

C31H36N4O4 — CID 16994266

About 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]pentyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16994266) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16994266
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CC(=O)N(C)c2ccccc2)cc1OC
• InChI: InChI=1S/C31H36N4O4/c1-34(24-12-6-4-7-13-24)31(37)22-35-26-15-10-9-14-25(26)33-29(35)16-8-5-11-19-32-30(36)21-23-17-18-27(38-2)28(20-23)39-3/h4,6-7,9-10,12-15,17-18,20H,5,8,11,16,19,21-22H2,1-3H3,(H,32,36)
• InChIKey: INSUNAPUIUCMBQ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]pentyl]acetamide (CID 16994266) is 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]pentyl]acetamide.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]pentyl]acetamide?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]pentyl]acetamide is COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CC(=O)N(C)c2ccccc2)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]pentyl]acetamide?

The InChIKey is INSUNAPUIUCMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-34(24-12-6-4-7-13-24)31(37)22-35-26-15-10-9-14-25(26)33-29(35)16-8-5-11-19-32-30(36)21-23-17-18-27(38-2)28(20-23)39-3/h4,6-7,9-10,12-15,17-18,20H,5,8,11,16,19,21-22H2,1-3H3,(H,32,36).

What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]pentyl]acetamide?

2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 528.65 g/mol, XLogP of 4.79, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16994266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).