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

C31H35N3O2 — CID 17005801

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

4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one (PubChem CID 17005801) 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-phenylethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
• PubChem CID: 17005801
• 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-phenylethyl)pyrrolidin-2-one
• SMILES: Cc1cc(C)cc(OCCCCn2c(C3CC(=O)N(CCc4ccccc4)C3)nc3ccccc32)c1
• InChI: InChI=1S/C31H35N3O2/c1-23-18-24(2)20-27(19-23)36-17-9-8-15-34-29-13-7-6-12-28(29)32-31(34)26-21-30(35)33(22-26)16-14-25-10-4-3-5-11-25/h3-7,10-13,18-20,26H,8-9,14-17,21-22H2,1-2H3
• InChIKey: FRGLNRGROVINHV-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	6.07
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-phenylethyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one (CID 17005801) is 4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one.

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

The canonical SMILES for 4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one is Cc1cc(C)cc(OCCCCn2c(C3CC(=O)N(CCc4ccccc4)C3)nc3ccccc32)c1.

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

The InChIKey is FRGLNRGROVINHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-23-18-24(2)20-27(19-23)36-17-9-8-15-34-29-13-7-6-12-28(29)32-31(34)26-21-30(35)33(22-26)16-14-25-10-4-3-5-11-25/h3-7,10-13,18-20,26H,8-9,14-17,21-22H2,1-2H3.

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

4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one has a molecular weight of 481.64 g/mol, XLogP of 6.07, 10 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-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 17005801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).