2-(4-chlorophenoxy)-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide

C29H32ClN3O3 — CID 16986442

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

2-(4-chlorophenoxy)-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide (PubChem CID 16986442) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide
• PubChem CID: 16986442
• Molecular Formula: C29H32ClN3O3
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.21
• IUPAC Name: 2-(4-chlorophenoxy)-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide
• SMILES: CC(C)c1ccc(OCCn2c(CCCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C29H32ClN3O3/c1-21(2)22-9-13-24(14-10-22)35-19-18-33-27-7-4-3-6-26(27)32-28(33)8-5-17-31-29(34)20-36-25-15-11-23(30)12-16-25/h3-4,6-7,9-16,21H,5,8,17-20H2,1-2H3,(H,31,34)
• InChIKey: WNDRYBOQSXRWGW-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	6.02
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-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide (CID 16986442) is 2-(4-chlorophenoxy)-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide.

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

The canonical SMILES for 2-(4-chlorophenoxy)-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide is CC(C)c1ccc(OCCn2c(CCCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)cc1.

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

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

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

2-(4-chlorophenoxy)-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide has a molecular weight of 506.05 g/mol, XLogP of 6.02, 12 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-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide is sourced from PubChem (CID 16986442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).