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

C33H40ClN3O2 — CID 16993723

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

2-(2-chlorophenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16993723) has the molecular formula C33H40ClN3O2 and a molecular weight of 546.16 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16993723
• Molecular Formula: C33H40ClN3O2
• Molecular Weight: 546.16 g/mol
• Exact Mass: 545.28
• IUPAC Name: 2-(2-chlorophenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: Cc1ccc(C(C)C)c(OCCCn2c(CCCCCNC(=O)Cc3ccccc3Cl)nc3ccccc32)c1
• InChI: InChI=1S/C33H40ClN3O2/c1-24(2)27-18-17-25(3)22-31(27)39-21-11-20-37-30-15-9-8-14-29(30)36-32(37)16-5-4-10-19-35-33(38)23-26-12-6-7-13-28(26)34/h6-9,12-15,17-18,22,24H,4-5,10-11,16,19-21,23H2,1-3H3,(H,35,38)
• InChIKey: IPVYGTRVHWOBGH-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.16
LogP ≤ 5	7.66
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-(2-chlorophenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of 2-(2-chlorophenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide (CID 16993723) is 2-(2-chlorophenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide.

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

The canonical SMILES for 2-(2-chlorophenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide is Cc1ccc(C(C)C)c(OCCCn2c(CCCCCNC(=O)Cc3ccccc3Cl)nc3ccccc32)c1.

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

The InChIKey is IPVYGTRVHWOBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O2/c1-24(2)27-18-17-25(3)22-31(27)39-21-11-20-37-30-15-9-8-14-29(30)36-32(37)16-5-4-10-19-35-33(38)23-26-12-6-7-13-28(26)34/h6-9,12-15,17-18,22,24H,4-5,10-11,16,19-21,23H2,1-3H3,(H,35,38).

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

2-(2-chlorophenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 546.16 g/mol, XLogP of 7.66, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16993723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).