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

C31H35N3O2 — CID 17005501

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

1-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17005501) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17005501
• Molecular Formula: C31H35N3O2
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.27
• IUPAC Name: 1-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: CC(C)c1ccc(OCCCCn2c(C3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1
• InChI: InChI=1S/C31H35N3O2/c1-23(2)25-14-16-27(17-15-25)36-19-9-8-18-34-29-13-7-6-12-28(29)32-31(34)26-20-30(35)33(22-26)21-24-10-4-3-5-11-24/h3-7,10-17,23,26H,8-9,18-22H2,1-2H3
• InChIKey: MSNFZBCFGVYTHZ-UHFFFAOYSA-N
• XLogP: 6.53
• 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	6.53
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-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17005501) is 1-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is CC(C)c1ccc(OCCCCn2c(C3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1.

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

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

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

1-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 481.64 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17005501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).