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

C30H33N3O3 — CID 17004261

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

1-(3,5-dimethylphenyl)-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17004261) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17004261
• Molecular Formula: C30H33N3O3
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.25
• IUPAC Name: 1-(3,5-dimethylphenyl)-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: COc1cccc(OCCCCn2c(C3CC(=O)N(c4cc(C)cc(C)c4)C3)nc3ccccc32)c1
• InChI: InChI=1S/C30H33N3O3/c1-21-15-22(2)17-24(16-21)33-20-23(18-29(33)34)30-31-27-11-4-5-12-28(27)32(30)13-6-7-14-36-26-10-8-9-25(19-26)35-3/h4-5,8-12,15-17,19,23H,6-7,13-14,18,20H2,1-3H3
• InChIKey: OQIBJWMTRFZYBS-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	6.04
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-(3,5-dimethylphenyl)-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(3,5-dimethylphenyl)-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17004261) is 1-(3,5-dimethylphenyl)-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(3,5-dimethylphenyl)-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1cccc(OCCCCn2c(C3CC(=O)N(c4cc(C)cc(C)c4)C3)nc3ccccc32)c1.

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

The InChIKey is OQIBJWMTRFZYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-21-15-22(2)17-24(16-21)33-20-23(18-29(33)34)30-31-27-11-4-5-12-28(27)32(30)13-6-7-14-36-26-10-8-9-25(19-26)35-3/h4-5,8-12,15-17,19,23H,6-7,13-14,18,20H2,1-3H3.

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

1-(3,5-dimethylphenyl)-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 483.61 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17004261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).