2-(4-chlorophenoxy)-N-[3-[1-(1-phenylethyl)benzimidazol-2-yl]propyl]acetamide

C26H26ClN3O2 — CID 16986394

About 2-(4-chlorophenoxy)-N-[3-[1-(1-phenylethyl)benzimidazol-2-yl]propyl]acetamide

2-(4-chlorophenoxy)-N-[3-[1-(1-phenylethyl)benzimidazol-2-yl]propyl]acetamide (PubChem CID 16986394) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[3-[1-(1-phenylethyl)benzimidazol-2-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[3-[1-(1-phenylethyl)benzimidazol-2-yl]propyl]acetamide
• PubChem CID: 16986394
• Molecular Formula: C26H26ClN3O2
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.17
• IUPAC Name: 2-(4-chlorophenoxy)-N-[3-[1-(1-phenylethyl)benzimidazol-2-yl]propyl]acetamide
• SMILES: CC(c1ccccc1)n1c(CCCNC(=O)COc2ccc(Cl)cc2)nc2ccccc21
• InChI: InChI=1S/C26H26ClN3O2/c1-19(20-8-3-2-4-9-20)30-24-11-6-5-10-23(24)29-25(30)12-7-17-28-26(31)18-32-22-15-13-21(27)14-16-22/h2-6,8-11,13-16,19H,7,12,17-18H2,1H3,(H,28,31)
• InChIKey: ROKSGULXZUTIGS-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[3-[1-(1-phenylethyl)benzimidazol-2-yl]propyl]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[3-[1-(1-phenylethyl)benzimidazol-2-yl]propyl]acetamide (CID 16986394) is 2-(4-chlorophenoxy)-N-[3-[1-(1-phenylethyl)benzimidazol-2-yl]propyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[3-[1-(1-phenylethyl)benzimidazol-2-yl]propyl]acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[3-[1-(1-phenylethyl)benzimidazol-2-yl]propyl]acetamide is CC(c1ccccc1)n1c(CCCNC(=O)COc2ccc(Cl)cc2)nc2ccccc21.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[3-[1-(1-phenylethyl)benzimidazol-2-yl]propyl]acetamide?

The InChIKey is ROKSGULXZUTIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-19(20-8-3-2-4-9-20)30-24-11-6-5-10-23(24)29-25(30)12-7-17-28-26(31)18-32-22-15-13-21(27)14-16-22/h2-6,8-11,13-16,19H,7,12,17-18H2,1H3,(H,28,31).

What are the key properties of 2-(4-chlorophenoxy)-N-[3-[1-(1-phenylethyl)benzimidazol-2-yl]propyl]acetamide?

2-(4-chlorophenoxy)-N-[3-[1-(1-phenylethyl)benzimidazol-2-yl]propyl]acetamide has a molecular weight of 447.97 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[3-[1-(1-phenylethyl)benzimidazol-2-yl]propyl]acetamide is sourced from PubChem (CID 16986394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).