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

C26H33N3O2 — CID 96571174

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

1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 96571174) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 96571174
• Molecular Formula: C26H33N3O2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.26
• IUPAC Name: 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCCCOc1cccc(C)c1C
• InChI: InChI=1S/C26H33N3O2/c1-4-25(30)28-17-10-14-23(28)26-27-21-12-5-6-13-22(21)29(26)16-7-8-18-31-24-15-9-11-19(2)20(24)3/h5-6,9,11-13,15,23H,4,7-8,10,14,16-18H2,1-3H3/t23-/m0/s1
• InChIKey: MGMBQRLLFVMHSX-QHCPKHFHSA-N
• XLogP: 5.59
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	5.59
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-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 96571174) is 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

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

The canonical SMILES for 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCCCOc1cccc(C)c1C.

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

The InChIKey is MGMBQRLLFVMHSX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-4-25(30)28-17-10-14-23(28)26-27-21-12-5-6-13-22(21)29(26)16-7-8-18-31-24-15-9-11-19(2)20(24)3/h5-6,9,11-13,15,23H,4,7-8,10,14,16-18H2,1-3H3/t23-/m0/s1.

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

1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 419.57 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 96571174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).