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

C21H20Cl3N3O — CID 44662353

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

N-(5-chloro-2-methylphenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (PubChem CID 44662353) has the molecular formula C21H20Cl3N3O and a molecular weight of 436.77 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
• PubChem CID: 44662353
• Molecular Formula: C21H20Cl3N3O
• Molecular Weight: 436.77 g/mol
• Exact Mass: 435.07
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
• SMILES: Cc1ccc(Cl)cc1NC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2.[Cl-]
• InChI: InChI=1S/C21H19Cl2N3O.ClH/c1-14-4-7-17(23)11-18(14)24-20(27)13-25-12-19(26-10-2-3-21(25)26)15-5-8-16(22)9-6-15;/h4-9,11-12H,2-3,10,13H2,1H3;1H
• InChIKey: FXLUDKBQQWEBJU-UHFFFAOYSA-N
• XLogP: 1.65
• 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	436.77
LogP ≤ 5	1.65
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-(5-chloro-2-methylphenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (CID 44662353) is N-(5-chloro-2-methylphenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

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

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is Cc1ccc(Cl)cc1NC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2.[Cl-].

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

The InChIKey is FXLUDKBQQWEBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O.ClH/c1-14-4-7-17(23)11-18(14)24-20(27)13-25-12-19(26-10-2-3-21(25)26)15-5-8-16(22)9-6-15;/h4-9,11-12H,2-3,10,13H2,1H3;1H.

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

N-(5-chloro-2-methylphenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 436.77 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 44662353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).