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

C29H32ClN3O3 — CID 16986473

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

2-(4-chlorophenoxy)-N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide (PubChem CID 16986473) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
• PubChem CID: 16986473
• Molecular Formula: C29H32ClN3O3
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.21
• IUPAC Name: 2-(4-chlorophenoxy)-N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
• SMILES: CCc1ccc(OCCCn2c(CCCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C29H32ClN3O3/c1-2-22-10-14-24(15-11-22)35-20-6-19-33-27-8-4-3-7-26(27)32-28(33)9-5-18-31-29(34)21-36-25-16-12-23(30)13-17-25/h3-4,7-8,10-17H,2,5-6,9,18-21H2,1H3,(H,31,34)
• InChIKey: HNRJHEUZCUZNPL-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	5.85
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-(4-chlorophenoxy)-N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide (CID 16986473) is 2-(4-chlorophenoxy)-N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide.

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

The canonical SMILES for 2-(4-chlorophenoxy)-N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide is CCc1ccc(OCCCn2c(CCCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)cc1.

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

The InChIKey is HNRJHEUZCUZNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-2-22-10-14-24(15-11-22)35-20-6-19-33-27-8-4-3-7-26(27)32-28(33)9-5-18-31-29(34)21-36-25-16-12-23(30)13-17-25/h3-4,7-8,10-17H,2,5-6,9,18-21H2,1H3,(H,31,34).

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

2-(4-chlorophenoxy)-N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide has a molecular weight of 506.05 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide is sourced from PubChem (CID 16986473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).