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

C32H39N3O3 — CID 16992914

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

2-phenoxy-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16992914) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-phenoxy-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-phenoxy-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16992914
• Molecular Formula: C32H39N3O3
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.30
• IUPAC Name: 2-phenoxy-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: CC(C)c1ccccc1OCCCn1c(CCCCCNC(=O)COc2ccccc2)nc2ccccc21
• InChI: InChI=1S/C32H39N3O3/c1-25(2)27-16-8-11-19-30(27)37-23-13-22-35-29-18-10-9-17-28(29)34-31(35)20-7-4-12-21-33-32(36)24-38-26-14-5-3-6-15-26/h3,5-6,8-11,14-19,25H,4,7,12-13,20-24H2,1-2H3,(H,33,36)
• InChIKey: VJYAEWVEYWSPQD-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	6.54
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-phenoxy-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of 2-phenoxy-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide (CID 16992914) is 2-phenoxy-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide.

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

The canonical SMILES for 2-phenoxy-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide is CC(C)c1ccccc1OCCCn1c(CCCCCNC(=O)COc2ccccc2)nc2ccccc21.

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

The InChIKey is VJYAEWVEYWSPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-25(2)27-16-8-11-19-30(27)37-23-13-22-35-29-18-10-9-17-28(29)34-31(35)20-7-4-12-21-33-32(36)24-38-26-14-5-3-6-15-26/h3,5-6,8-11,14-19,25H,4,7,12-13,20-24H2,1-2H3,(H,33,36).

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

2-phenoxy-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 513.68 g/mol, XLogP of 6.54, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxy-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16992914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).