1-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

C25H31N3O2 — CID 46264735

About 1-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

1-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 46264735) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 46264735
• Molecular Formula: C25H31N3O2
• Molecular Weight: 405.54 g/mol
• Exact Mass: 405.24
• IUPAC Name: 1-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC1c1nc2ccccc2n1CCCCOc1cccc(C)c1C
• InChI: InChI=1S/C25H31N3O2/c1-18-10-8-14-24(19(18)2)30-17-7-6-15-28-22-12-5-4-11-21(22)26-25(28)23-13-9-16-27(23)20(3)29/h4-5,8,10-12,14,23H,6-7,9,13,15-17H2,1-3H3
• InChIKey: MEELYMCDBOKAOW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.54
LogP ≤ 5	5.20
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 1-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 46264735) is 1-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.

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

The canonical SMILES for 1-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1c1nc2ccccc2n1CCCCOc1cccc(C)c1C.

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

The InChIKey is MEELYMCDBOKAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-18-10-8-14-24(19(18)2)30-17-7-6-15-28-22-12-5-4-11-21(22)26-25(28)23-13-9-16-27(23)20(3)29/h4-5,8,10-12,14,23H,6-7,9,13,15-17H2,1-3H3.

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

1-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 405.54 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46264735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).