1-(3-methylphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C31H35N3O2 — CID 17004077

About 1-(3-methylphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(3-methylphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17004077) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3-methylphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17004077
• Molecular Formula: C31H35N3O2
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.27
• IUPAC Name: 1-(3-methylphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1cccc(N2CC(c3nc4ccccc4n3CCCCOc3ccccc3C(C)C)CC2=O)c1
• InChI: InChI=1S/C31H35N3O2/c1-22(2)26-13-4-7-16-29(26)36-18-9-8-17-33-28-15-6-5-14-27(28)32-31(33)24-20-30(35)34(21-24)25-12-10-11-23(3)19-25/h4-7,10-16,19,22,24H,8-9,17-18,20-21H2,1-3H3
• InChIKey: DUUJBZVTHFJPAD-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	6.85
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 1-(3-methylphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(3-methylphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17004077) is 1-(3-methylphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-(3-methylphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(3-methylphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1cccc(N2CC(c3nc4ccccc4n3CCCCOc3ccccc3C(C)C)CC2=O)c1.

What is the InChIKey of 1-(3-methylphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is DUUJBZVTHFJPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-22(2)26-13-4-7-16-29(26)36-18-9-8-17-33-28-15-6-5-14-27(28)32-31(33)24-20-30(35)34(21-24)25-12-10-11-23(3)19-25/h4-7,10-16,19,22,24H,8-9,17-18,20-21H2,1-3H3.

What are the key properties of 1-(3-methylphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

1-(3-methylphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 481.64 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17004077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).