4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one

C30H33N3O2 — CID 16964630

About 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one

4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one (PubChem CID 16964630) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
• PubChem CID: 16964630
• Molecular Formula: C30H33N3O2
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.26
• IUPAC Name: 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
• SMILES: Cc1cccc(OCCCn2c(C3CC(=O)N(C(C)c4ccccc4)C3)nc3ccccc32)c1C
• InChI: InChI=1S/C30H33N3O2/c1-21-11-9-16-28(22(21)2)35-18-10-17-32-27-15-8-7-14-26(27)31-30(32)25-19-29(34)33(20-25)23(3)24-12-5-4-6-13-24/h4-9,11-16,23,25H,10,17-20H2,1-3H3
• InChIKey: MQOKDVDHJGGGCS-UHFFFAOYSA-N
• XLogP: 6.20
• 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	6.20
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 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one (CID 16964630) is 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one.

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

The canonical SMILES for 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one is Cc1cccc(OCCCn2c(C3CC(=O)N(C(C)c4ccccc4)C3)nc3ccccc32)c1C.

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

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

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

4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one has a molecular weight of 467.61 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 16964630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).