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

C31H35N3O3 — CID 17005116

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

1-(4-butylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17005116) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-(4-butylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(4-butylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17005116
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: 1-(4-butylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: CCCCc1ccc(N2CC(c3nc4ccccc4n3CCCOc3ccccc3OC)CC2=O)cc1
• InChI: InChI=1S/C31H35N3O3/c1-3-4-10-23-15-17-25(18-16-23)34-22-24(21-30(34)35)31-32-26-11-5-6-12-27(26)33(31)19-9-20-37-29-14-8-7-13-28(29)36-2/h5-8,11-18,24H,3-4,9-10,19-22H2,1-2H3
• InChIKey: KWPNCGXLAQMOML-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	6.38
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-(4-butylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(4-butylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17005116) is 1-(4-butylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(4-butylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is CCCCc1ccc(N2CC(c3nc4ccccc4n3CCCOc3ccccc3OC)CC2=O)cc1.

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

The InChIKey is KWPNCGXLAQMOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-3-4-10-23-15-17-25(18-16-23)34-22-24(21-30(34)35)31-32-26-11-5-6-12-27(26)33(31)19-9-20-37-29-14-8-7-13-28(29)36-2/h5-8,11-18,24H,3-4,9-10,19-22H2,1-2H3.

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

1-(4-butylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 497.64 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17005116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).