2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide

C22H20Cl4N4O2 — CID 6294282

About 2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide

2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide (PubChem CID 6294282) has the molecular formula C22H20Cl4N4O2 and a molecular weight of 514.24 g/mol. Its IUPAC name is 2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide.

Molecular Properties

• Compound Name: 2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide
• PubChem CID: 6294282
• Molecular Formula: C22H20Cl4N4O2
• Molecular Weight: 514.24 g/mol
• Exact Mass: 512.03
• IUPAC Name: 2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide
• SMILES: CN(C)c1ccc(/C=C2\N=C(c3ccccc3)N(NC(=O)C(Cl)CC(Cl)(Cl)Cl)C2=O)cc1
• InChI: InChI=1S/C22H20Cl4N4O2/c1-29(2)16-10-8-14(9-11-16)12-18-21(32)30(19(27-18)15-6-4-3-5-7-15)28-20(31)17(23)13-22(24,25)26/h3-12,17H,13H2,1-2H3,(H,28,31)/b18-12-
• InChIKey: BMQWPGJZQIEROB-PDGQHHTCSA-N
• XLogP: 4.78
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.24
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide?

The IUPAC name of 2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide (CID 6294282) is 2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide.

What is the SMILES notation for 2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide?

The canonical SMILES for 2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide is CN(C)c1ccc(/C=C2\N=C(c3ccccc3)N(NC(=O)C(Cl)CC(Cl)(Cl)Cl)C2=O)cc1.

What is the InChIKey of 2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide?

The InChIKey is BMQWPGJZQIEROB-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H20Cl4N4O2/c1-29(2)16-10-8-14(9-11-16)12-18-21(32)30(19(27-18)15-6-4-3-5-7-15)28-20(31)17(23)13-22(24,25)26/h3-12,17H,13H2,1-2H3,(H,28,31)/b18-12-.

What are the key properties of 2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide?

2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide has a molecular weight of 514.24 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide is sourced from PubChem (CID 6294282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).