1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H31N3O3 — CID 4753786

About 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 4753786) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 4753786
• Molecular Formula: C29H31N3O3
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.24
• IUPAC Name: 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: CCc1ccc(N2CC(c3nc4ccccc4n3CCCOc3ccccc3OC)CC2=O)cc1
• InChI: InChI=1S/C29H31N3O3/c1-3-21-13-15-23(16-14-21)32-20-22(19-28(32)33)29-30-24-9-4-5-10-25(24)31(29)17-8-18-35-27-12-7-6-11-26(27)34-2/h4-7,9-16,22H,3,8,17-20H2,1-2H3
• InChIKey: YFGKLYIMDJFUOP-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
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 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 4753786) is 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is CCc1ccc(N2CC(c3nc4ccccc4n3CCCOc3ccccc3OC)CC2=O)cc1.

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

The InChIKey is YFGKLYIMDJFUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-3-21-13-15-23(16-14-21)32-20-22(19-28(32)33)29-30-24-9-4-5-10-25(24)31(29)17-8-18-35-27-12-7-6-11-26(27)34-2/h4-7,9-16,22H,3,8,17-20H2,1-2H3.

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

1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 469.59 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 4753786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).