1-cyclohexyl-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C30H39N3O2 — CID 17005351

About 1-cyclohexyl-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-cyclohexyl-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17005351) has the molecular formula C30H39N3O2 and a molecular weight of 473.66 g/mol. Its IUPAC name is 1-cyclohexyl-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-cyclohexyl-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17005351
• Molecular Formula: C30H39N3O2
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.30
• IUPAC Name: 1-cyclohexyl-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1ccc(C(C)C)c(OCCCn2c(C3CC(=O)N(C4CCCCC4)C3)nc3ccccc32)c1
• InChI: InChI=1S/C30H39N3O2/c1-21(2)25-15-14-22(3)18-28(25)35-17-9-16-32-27-13-8-7-12-26(27)31-30(32)23-19-29(34)33(20-23)24-10-5-4-6-11-24/h7-8,12-15,18,21,23-24H,4-6,9-11,16-17,19-20H2,1-3H3
• InChIKey: KBPILZCYCXWDEA-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	6.59
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-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-cyclohexyl-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17005351) is 1-cyclohexyl-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-cyclohexyl-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-cyclohexyl-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(C(C)C)c(OCCCn2c(C3CC(=O)N(C4CCCCC4)C3)nc3ccccc32)c1.

What is the InChIKey of 1-cyclohexyl-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is KBPILZCYCXWDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2/c1-21(2)25-15-14-22(3)18-28(25)35-17-9-16-32-27-13-8-7-12-26(27)31-30(32)23-19-29(34)33(20-23)24-10-5-4-6-11-24/h7-8,12-15,18,21,23-24H,4-6,9-11,16-17,19-20H2,1-3H3.

What are the key properties of 1-cyclohexyl-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

1-cyclohexyl-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 473.66 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17005351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).