4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one

C30H33N3O2 — CID 17004361

About 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one

4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one (PubChem CID 17004361) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
• PubChem CID: 17004361
• Molecular Formula: C30H33N3O2
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.26
• IUPAC Name: 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
• SMILES: Cc1ccc(N2CC(c3nc4ccccc4n3CCCOc3cccc(C)c3C)CC2=O)cc1C
• InChI: InChI=1S/C30H33N3O2/c1-20-13-14-25(17-22(20)3)33-19-24(18-29(33)34)30-31-26-10-5-6-11-27(26)32(30)15-8-16-35-28-12-7-9-21(2)23(28)4/h5-7,9-14,17,24H,8,15-16,18-19H2,1-4H3
• InChIKey: CNSMWNXLJXMNCI-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	6.26
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-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one (CID 17004361) is 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one.

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

The canonical SMILES for 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC(c3nc4ccccc4n3CCCOc3cccc(C)c3C)CC2=O)cc1C.

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

The InChIKey is CNSMWNXLJXMNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-20-13-14-25(17-22(20)3)33-19-24(18-29(33)34)30-31-26-10-5-6-11-27(26)32(30)15-8-16-35-28-12-7-9-21(2)23(28)4/h5-7,9-14,17,24H,8,15-16,18-19H2,1-4H3.

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

4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one has a molecular weight of 467.61 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17004361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).