1-(4-butylphenyl)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C31H35N3O2 — CID 17005120

About 1-(4-butylphenyl)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(4-butylphenyl)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17005120) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-(4-butylphenyl)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(4-butylphenyl)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17005120
• Molecular Formula: C31H35N3O2
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.27
• IUPAC Name: 1-(4-butylphenyl)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: CCCCc1ccc(N2CC(c3nc4ccccc4n3CCCOc3cccc(C)c3)CC2=O)cc1
• InChI: InChI=1S/C31H35N3O2/c1-3-4-10-24-14-16-26(17-15-24)34-22-25(21-30(34)35)31-32-28-12-5-6-13-29(28)33(31)18-8-19-36-27-11-7-9-23(2)20-27/h5-7,9,11-17,20,25H,3-4,8,10,18-19,21-22H2,1-2H3
• InChIKey: PBRLRZDIFOYZEB-UHFFFAOYSA-N
• XLogP: 6.68
• 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	6.68
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-(4-butylphenyl)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(4-butylphenyl)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17005120) is 1-(4-butylphenyl)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(4-butylphenyl)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is CCCCc1ccc(N2CC(c3nc4ccccc4n3CCCOc3cccc(C)c3)CC2=O)cc1.

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

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

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

1-(4-butylphenyl)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 481.64 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butylphenyl)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17005120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).