1-(3,5-dimethylphenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one

C32H31N3O2 — CID 17004244

About 1-(3,5-dimethylphenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one

1-(3,5-dimethylphenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17004244) has the molecular formula C32H31N3O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17004244
• Molecular Formula: C32H31N3O2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.24
• IUPAC Name: 1-(3,5-dimethylphenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1cc(C)cc(N2CC(c3nc4ccccc4n3CCCOc3ccc4ccccc4c3)CC2=O)c1
• InChI: InChI=1S/C32H31N3O2/c1-22-16-23(2)18-27(17-22)35-21-26(20-31(35)36)32-33-29-10-5-6-11-30(29)34(32)14-7-15-37-28-13-12-24-8-3-4-9-25(24)19-28/h3-6,8-13,16-19,26H,7,14-15,20-21H2,1-2H3
• InChIKey: JCTHHHQUQKDFHS-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	6.80
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 1-(3,5-dimethylphenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(3,5-dimethylphenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one (CID 17004244) is 1-(3,5-dimethylphenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-(3,5-dimethylphenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(3,5-dimethylphenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one is Cc1cc(C)cc(N2CC(c3nc4ccccc4n3CCCOc3ccc4ccccc4c3)CC2=O)c1.

What is the InChIKey of 1-(3,5-dimethylphenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is JCTHHHQUQKDFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O2/c1-22-16-23(2)18-27(17-22)35-21-26(20-31(35)36)32-33-29-10-5-6-11-30(29)34(32)14-7-15-37-28-13-12-24-8-3-4-9-25(24)19-28/h3-6,8-13,16-19,26H,7,14-15,20-21H2,1-2H3.

What are the key properties of 1-(3,5-dimethylphenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?

1-(3,5-dimethylphenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 489.62 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17004244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).