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

C25H31N3O2 — CID 39115786

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

1-[(2S)-2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 39115786) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 39115786
• Molecular Formula: C25H31N3O2
• Molecular Weight: 405.54 g/mol
• Exact Mass: 405.24
• IUPAC Name: 1-[(2S)-2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCCOc1ccc(C)cc1C
• InChI: InChI=1S/C25H31N3O2/c1-4-24(29)27-14-7-11-22(27)25-26-20-9-5-6-10-21(20)28(25)15-8-16-30-23-13-12-18(2)17-19(23)3/h5-6,9-10,12-13,17,22H,4,7-8,11,14-16H2,1-3H3/t22-/m0/s1
• InChIKey: GFDDPVZTFNCGCC-QFIPXVFZSA-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-[(2S)-2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 1-[(2S)-2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 39115786) is 1-[(2S)-2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

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

The canonical SMILES for 1-[(2S)-2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCCOc1ccc(C)cc1C.

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

The InChIKey is GFDDPVZTFNCGCC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-24(29)27-14-7-11-22(27)25-26-20-9-5-6-10-21(20)28(25)15-8-16-30-23-13-12-18(2)17-19(23)3/h5-6,9-10,12-13,17,22H,4,7-8,11,14-16H2,1-3H3/t22-/m0/s1.

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

1-[(2S)-2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one 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-[(2S)-2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 39115786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).