1-cyclohexyl-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C31H41N3O2 — CID 17005379

About 1-cyclohexyl-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

1-cyclohexyl-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17005379) has the molecular formula C31H41N3O2 and a molecular weight of 487.69 g/mol. Its IUPAC name is 1-cyclohexyl-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-cyclohexyl-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17005379
• Molecular Formula: C31H41N3O2
• Molecular Weight: 487.69 g/mol
• Exact Mass: 487.32
• IUPAC Name: 1-cyclohexyl-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1ccc(C(C)C)c(OCCCCn2c(C3CC(=O)N(C4CCCCC4)C3)nc3ccccc32)c1
• InChI: InChI=1S/C31H41N3O2/c1-22(2)26-16-15-23(3)19-29(26)36-18-10-9-17-33-28-14-8-7-13-27(28)32-31(33)24-20-30(35)34(21-24)25-11-5-4-6-12-25/h7-8,13-16,19,22,24-25H,4-6,9-12,17-18,20-21H2,1-3H3
• InChIKey: IBBRVUHRQXHXJM-UHFFFAOYSA-N
• XLogP: 6.98
• 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	487.69
LogP ≤ 5	6.98
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-cyclohexyl-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-cyclohexyl-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17005379) is 1-cyclohexyl-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-cyclohexyl-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-cyclohexyl-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(C(C)C)c(OCCCCn2c(C3CC(=O)N(C4CCCCC4)C3)nc3ccccc32)c1.

What is the InChIKey of 1-cyclohexyl-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is IBBRVUHRQXHXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O2/c1-22(2)26-16-15-23(3)19-29(26)36-18-10-9-17-33-28-14-8-7-13-27(28)32-31(33)24-20-30(35)34(21-24)25-11-5-4-6-12-25/h7-8,13-16,19,22,24-25H,4-6,9-12,17-18,20-21H2,1-3H3.

What are the key properties of 1-cyclohexyl-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

1-cyclohexyl-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 487.69 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17005379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).