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

C21H21Cl2N3O — CID 44666262

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

N-(4-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (PubChem CID 44666262) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
• PubChem CID: 44666262
• Molecular Formula: C21H21Cl2N3O
• Molecular Weight: 402.33 g/mol
• Exact Mass: 401.11
• IUPAC Name: N-(4-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
• SMILES: Cc1ccc(-c2c[n+](CC(=O)Nc3ccc(Cl)cc3)c3n2CCC3)cc1.[Cl-]
• InChI: InChI=1S/C21H20ClN3O.ClH/c1-15-4-6-16(7-5-15)19-13-24(21-3-2-12-25(19)21)14-20(26)23-18-10-8-17(22)9-11-18;/h4-11,13H,2-3,12,14H2,1H3;1H
• InChIKey: DIMSKIAMRGGOEG-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 37.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.33
LogP ≤ 5	0.99
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-(4-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

The IUPAC name of N-(4-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (CID 44666262) is N-(4-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is Cc1ccc(-c2c[n+](CC(=O)Nc3ccc(Cl)cc3)c3n2CCC3)cc1.[Cl-].

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

The InChIKey is DIMSKIAMRGGOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O.ClH/c1-15-4-6-16(7-5-15)19-13-24(21-3-2-12-25(19)21)14-20(26)23-18-10-8-17(22)9-11-18;/h4-11,13H,2-3,12,14H2,1H3;1H.

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

N-(4-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 402.33 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 44666262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).