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

C33H39N3O3 — CID 16986647

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

2-(2,5-dimethylphenoxy)-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide (PubChem CID 16986647) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenoxy)-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
• PubChem CID: 16986647
• Molecular Formula: C33H39N3O3
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.30
• IUPAC Name: 2-(2,5-dimethylphenoxy)-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
• SMILES: C=CCc1ccccc1OCCCCn1c(CCCNC(=O)COc2cc(C)ccc2C)nc2ccccc21
• InChI: InChI=1S/C33H39N3O3/c1-4-12-27-13-5-8-16-30(27)38-22-10-9-21-36-29-15-7-6-14-28(29)35-32(36)17-11-20-34-33(37)24-39-31-23-25(2)18-19-26(31)3/h4-8,13-16,18-19,23H,1,9-12,17,20-22,24H2,2-3H3,(H,34,37)
• InChIKey: YFZPAXQWNDAWEN-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide (CID 16986647) is 2-(2,5-dimethylphenoxy)-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide.

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

The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide is C=CCc1ccccc1OCCCCn1c(CCCNC(=O)COc2cc(C)ccc2C)nc2ccccc21.

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

The InChIKey is YFZPAXQWNDAWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-4-12-27-13-5-8-16-30(27)38-22-10-9-21-36-29-15-7-6-14-28(29)35-32(36)17-11-20-34-33(37)24-39-31-23-25(2)18-19-26(31)3/h4-8,13-16,18-19,23H,1,9-12,17,20-22,24H2,2-3H3,(H,34,37).

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

2-(2,5-dimethylphenoxy)-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide has a molecular weight of 525.69 g/mol, XLogP of 6.37, 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-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide is sourced from PubChem (CID 16986647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).