2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide

C34H43N3O3 — CID 16993076

About 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide

2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16993076) has the molecular formula C34H43N3O3 and a molecular weight of 541.74 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16993076
• Molecular Formula: C34H43N3O3
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.33
• IUPAC Name: 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: Cc1ccc(C)c(OCC(=O)NCCCCCc2nc3ccccc3n2CCCOc2ccccc2C(C)C)c1
• InChI: InChI=1S/C34H43N3O3/c1-25(2)28-13-7-10-16-31(28)39-22-12-21-37-30-15-9-8-14-29(30)36-33(37)17-6-5-11-20-35-34(38)24-40-32-23-26(3)18-19-27(32)4/h7-10,13-16,18-19,23,25H,5-6,11-12,17,20-22,24H2,1-4H3,(H,35,38)
• InChIKey: PIQJHYYOOPUDFO-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	7.15
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-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide (CID 16993076) is 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide.

What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide?

The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide is Cc1ccc(C)c(OCC(=O)NCCCCCc2nc3ccccc3n2CCCOc2ccccc2C(C)C)c1.

What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide?

The InChIKey is PIQJHYYOOPUDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O3/c1-25(2)28-13-7-10-16-31(28)39-22-12-21-37-30-15-9-8-14-29(30)36-33(37)17-6-5-11-20-35-34(38)24-40-32-23-26(3)18-19-27(32)4/h7-10,13-16,18-19,23,25H,5-6,11-12,17,20-22,24H2,1-4H3,(H,35,38).

What are the key properties of 2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide?

2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 541.74 g/mol, XLogP of 7.15, 15 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-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16993076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).