1-(3,5-dimethylphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C32H37N3O2 — CID 17004267

About 1-(3,5-dimethylphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(3,5-dimethylphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17004267) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17004267
• Molecular Formula: C32H37N3O2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.29
• IUPAC Name: 1-(3,5-dimethylphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1cc(C)cc(N2CC(c3nc4ccccc4n3CCCCOc3ccc(C(C)C)cc3)CC2=O)c1
• InChI: InChI=1S/C32H37N3O2/c1-22(2)25-11-13-28(14-12-25)37-16-8-7-15-34-30-10-6-5-9-29(30)33-32(34)26-20-31(36)35(21-26)27-18-23(3)17-24(4)19-27/h5-6,9-14,17-19,22,26H,7-8,15-16,20-21H2,1-4H3
• InChIKey: QJOYYAASAUYIRQ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	7.16
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-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(3,5-dimethylphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17004267) is 1-(3,5-dimethylphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(3,5-dimethylphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1cc(C)cc(N2CC(c3nc4ccccc4n3CCCCOc3ccc(C(C)C)cc3)CC2=O)c1.

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

The InChIKey is QJOYYAASAUYIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-22(2)25-11-13-28(14-12-25)37-16-8-7-15-34-30-10-6-5-9-29(30)33-32(34)26-20-31(36)35(21-26)27-18-23(3)17-24(4)19-27/h5-6,9-14,17-19,22,26H,7-8,15-16,20-21H2,1-4H3.

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

1-(3,5-dimethylphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 495.67 g/mol, XLogP of 7.16, 9 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-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17004267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).