4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one

C29H31N3O2 — CID 17004050

About 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one

4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one (PubChem CID 17004050) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
• PubChem CID: 17004050
• Molecular Formula: C29H31N3O2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.24
• IUPAC Name: 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
• SMILES: Cc1cccc(N2CC(c3nc4ccccc4n3CCCOc3c(C)cccc3C)CC2=O)c1
• InChI: InChI=1S/C29H31N3O2/c1-20-9-6-12-24(17-20)32-19-23(18-27(32)33)29-30-25-13-4-5-14-26(25)31(29)15-8-16-34-28-21(2)10-7-11-22(28)3/h4-7,9-14,17,23H,8,15-16,18-19H2,1-3H3
• InChIKey: LMGBLQXHHMZDNQ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	5.95
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-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one (CID 17004050) is 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?

The canonical SMILES for 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one is Cc1cccc(N2CC(c3nc4ccccc4n3CCCOc3c(C)cccc3C)CC2=O)c1.

What is the InChIKey of 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?

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

What are the key properties of 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?

4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one has a molecular weight of 453.59 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17004050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).