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

C29H31N3O3 — CID 4753823

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

1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 4753823) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 4753823
• Molecular Formula: C29H31N3O3
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.24
• IUPAC Name: 1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: COc1ccc(OCCCn2c(C3CC(=O)N(c4ccc(C)c(C)c4)C3)nc3ccccc32)cc1
• InChI: InChI=1S/C29H31N3O3/c1-20-9-10-23(17-21(20)2)32-19-22(18-28(32)33)29-30-26-7-4-5-8-27(26)31(29)15-6-16-35-25-13-11-24(34-3)12-14-25/h4-5,7-14,17,22H,6,15-16,18-19H2,1-3H3
• InChIKey: RLQUWOSUNKEUFS-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.65
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-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 4753823) is 1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccc(OCCCn2c(C3CC(=O)N(c4ccc(C)c(C)c4)C3)nc3ccccc32)cc1.

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

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

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

1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 469.59 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 4753823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).