4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one

C29H31N3O2 — CID 17002680

About 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one

4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one (PubChem CID 17002680) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
• PubChem CID: 17002680
• Molecular Formula: C29H31N3O2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.24
• IUPAC Name: 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
• SMILES: CCc1ccc(OCCCn2c(C3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)cc1
• InChI: InChI=1S/C29H31N3O2/c1-3-22-13-15-24(16-14-22)34-18-8-17-31-27-12-7-5-10-25(27)30-29(31)23-19-28(33)32(20-23)26-11-6-4-9-21(26)2/h4-7,9-16,23H,3,8,17-20H2,1-2H3
• InChIKey: ULEHLXUOELUIMD-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
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 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one (CID 17002680) is 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?

The canonical SMILES for 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one is CCc1ccc(OCCCn2c(C3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)cc1.

What is the InChIKey of 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?

The InChIKey is ULEHLXUOELUIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-3-22-13-15-24(16-14-22)34-18-8-17-31-27-12-7-5-10-25(27)30-29(31)23-19-28(33)32(20-23)26-11-6-4-9-21(26)2/h4-7,9-16,23H,3,8,17-20H2,1-2H3.

What are the key properties of 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?

4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one has a molecular weight of 453.59 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17002680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).