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

C34H43N3O4 — CID 16994234

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

2-(3,4-dimethoxyphenyl)-N-[5-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16994234) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[5-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[5-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16994234
• Molecular Formula: C34H43N3O4
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.33
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[5-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CCCCOc2cccc(C)c2C)cc1OC
• InChI: InChI=1S/C34H43N3O4/c1-25-13-12-16-30(26(25)2)41-22-11-10-21-37-29-15-8-7-14-28(29)36-33(37)17-6-5-9-20-35-34(38)24-27-18-19-31(39-3)32(23-27)40-4/h7-8,12-16,18-19,23H,5-6,9-11,17,20-22,24H2,1-4H3,(H,35,38)
• InChIKey: JRJABSMNJNFCDE-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	6.60
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-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide (CID 16994234) is 2-(3,4-dimethoxyphenyl)-N-[5-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[5-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide is COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CCCCOc2cccc(C)c2C)cc1OC.

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

The InChIKey is JRJABSMNJNFCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O4/c1-25-13-12-16-30(26(25)2)41-22-11-10-21-37-29-15-8-7-14-28(29)36-33(37)17-6-5-9-20-35-34(38)24-27-18-19-31(39-3)32(23-27)40-4/h7-8,12-16,18-19,23H,5-6,9-11,17,20-22,24H2,1-4H3,(H,35,38).

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

2-(3,4-dimethoxyphenyl)-N-[5-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 557.74 g/mol, XLogP of 6.60, 16 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-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16994234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).