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

C23H26ClN3O2 — CID 92735851

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

1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 92735851) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 92735851
• Molecular Formula: C23H26ClN3O2
• Molecular Weight: 411.93 g/mol
• Exact Mass: 411.17
• IUPAC Name: 1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCCOc1ccc(Cl)cc1
• InChI: InChI=1S/C23H26ClN3O2/c1-2-22(28)26-14-5-9-21(26)23-25-19-7-3-4-8-20(19)27(23)15-6-16-29-18-12-10-17(24)11-13-18/h3-4,7-8,10-13,21H,2,5-6,9,14-16H2,1H3/t21-/m0/s1
• InChIKey: LPHGDNRJZRQGJG-NRFANRHFSA-N
• XLogP: 5.23
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.93
LogP ≤ 5	5.23
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-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 92735851) is 1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

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

The canonical SMILES for 1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCCOc1ccc(Cl)cc1.

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

The InChIKey is LPHGDNRJZRQGJG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-2-22(28)26-14-5-9-21(26)23-25-19-7-3-4-8-20(19)27(23)15-6-16-29-18-12-10-17(24)11-13-18/h3-4,7-8,10-13,21H,2,5-6,9,14-16H2,1H3/t21-/m0/s1.

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

1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 411.93 g/mol, XLogP of 5.23, 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-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 92735851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).