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

C31H35N3O2 — CID 17002828

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

4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one (PubChem CID 17002828) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
• PubChem CID: 17002828
• Molecular Formula: C31H35N3O2
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.27
• IUPAC Name: 4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
• SMILES: Cc1cc(C)cc(OCCCCn2c(C3CC(=O)N(c4cccc(C)c4C)C3)nc3ccccc32)c1
• InChI: InChI=1S/C31H35N3O2/c1-21-16-22(2)18-26(17-21)36-15-8-7-14-33-29-12-6-5-11-27(29)32-31(33)25-19-30(35)34(20-25)28-13-9-10-23(3)24(28)4/h5-6,9-13,16-18,25H,7-8,14-15,19-20H2,1-4H3
• InChIKey: GXXJKWXMLBLQPC-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	6.65
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-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one (CID 17002828) is 4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one.

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

The canonical SMILES for 4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one is Cc1cc(C)cc(OCCCCn2c(C3CC(=O)N(c4cccc(C)c4C)C3)nc3ccccc32)c1.

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

The InChIKey is GXXJKWXMLBLQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-21-16-22(2)18-26(17-21)36-15-8-7-14-33-29-12-6-5-11-27(29)32-31(33)25-19-30(35)34(20-25)28-13-9-10-23(3)24(28)4/h5-6,9-13,16-18,25H,7-8,14-15,19-20H2,1-4H3.

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

4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one has a molecular weight of 481.64 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17002828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).