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

C31H37N3O3 — CID 16972135

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

2-(2,5-dimethylphenoxy)-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16972135) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenoxy)-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
• PubChem CID: 16972135
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: 2-(2,5-dimethylphenoxy)-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
• SMILES: Cc1ccc(C)c(OCC(=O)NC(C)c2nc3ccccc3n2CCCCOc2cccc(C)c2C)c1
• InChI: InChI=1S/C31H37N3O3/c1-21-15-16-23(3)29(19-21)37-20-30(35)32-25(5)31-33-26-12-6-7-13-27(26)34(31)17-8-9-18-36-28-14-10-11-22(2)24(28)4/h6-7,10-16,19,25H,8-9,17-18,20H2,1-5H3,(H,32,35)
• InChIKey: CPWVTCWDWXSMEA-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
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 2-(2,5-dimethylphenoxy)-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (CID 16972135) is 2-(2,5-dimethylphenoxy)-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

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

The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is Cc1ccc(C)c(OCC(=O)NC(C)c2nc3ccccc3n2CCCCOc2cccc(C)c2C)c1.

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

The InChIKey is CPWVTCWDWXSMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-21-15-16-23(3)29(19-21)37-20-30(35)32-25(5)31-33-26-12-6-7-13-27(26)34(31)17-8-9-18-36-28-14-10-11-22(2)24(28)4/h6-7,10-16,19,25H,8-9,17-18,20H2,1-5H3,(H,32,35).

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

2-(2,5-dimethylphenoxy)-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 499.66 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylphenoxy)-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16972135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).