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

C30H33N3O2 — CID 17004053

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

1-(3-methylphenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17004053) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3-methylphenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17004053
• Molecular Formula: C30H33N3O2
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.26
• IUPAC Name: 1-(3-methylphenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1cccc(N2CC(c3nc4ccccc4n3CCCOc3ccccc3C(C)C)CC2=O)c1
• InChI: InChI=1S/C30H33N3O2/c1-21(2)25-12-4-7-15-28(25)35-17-9-16-32-27-14-6-5-13-26(27)31-30(32)23-19-29(34)33(20-23)24-11-8-10-22(3)18-24/h4-8,10-15,18,21,23H,9,16-17,19-20H2,1-3H3
• InChIKey: AHCKMMOCOZSESE-UHFFFAOYSA-N
• XLogP: 6.46
• 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	467.61
LogP ≤ 5	6.46
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-(3-methylphenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(3-methylphenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17004053) is 1-(3-methylphenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(3-methylphenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1cccc(N2CC(c3nc4ccccc4n3CCCOc3ccccc3C(C)C)CC2=O)c1.

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

The InChIKey is AHCKMMOCOZSESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-21(2)25-12-4-7-15-28(25)35-17-9-16-32-27-14-6-5-13-26(27)31-30(32)23-19-29(34)33(20-23)24-11-8-10-22(3)18-24/h4-8,10-15,18,21,23H,9,16-17,19-20H2,1-3H3.

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

1-(3-methylphenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 467.61 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylphenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17004053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).