N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride

C22H23ClFN3O — CID 44661734

About N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride

N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (PubChem CID 44661734) has the molecular formula C22H23ClFN3O and a molecular weight of 399.90 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
• PubChem CID: 44661734
• Molecular Formula: C22H23ClFN3O
• Molecular Weight: 399.90 g/mol
• Exact Mass: 399.15
• IUPAC Name: N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
• SMILES: Cc1ccc(C)c(NC(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)c1.[Cl-]
• InChI: InChI=1S/C22H22FN3O.ClH/c1-15-5-6-16(2)19(12-15)24-21(27)14-25-13-20(26-11-3-4-22(25)26)17-7-9-18(23)10-8-17;/h5-10,12-13H,3-4,11,14H2,1-2H3;1H
• InChIKey: NKXCFWOPWBVDIX-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 37.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.90
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

The IUPAC name of N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (CID 44661734) is N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

The canonical SMILES for N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is Cc1ccc(C)c(NC(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)c1.[Cl-].

What is the InChIKey of N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

The InChIKey is NKXCFWOPWBVDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O.ClH/c1-15-5-6-16(2)19(12-15)24-21(27)14-25-13-20(26-11-3-4-22(25)26)17-7-9-18(23)10-8-17;/h5-10,12-13H,3-4,11,14H2,1-2H3;1H.

What are the key properties of N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 399.90 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 44661734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).