2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide

C20H21FN6O2 — CID 43841284

About 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide

2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide (PubChem CID 43841284) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide
• PubChem CID: 43841284
• Molecular Formula: C20H21FN6O2
• Molecular Weight: 396.43 g/mol
• Exact Mass: 396.17
• IUPAC Name: 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide
• SMILES: Cc1cccc(N/C(N)=N/C2=NC(CC(=O)Nc3ccc(C)cc3F)C(=O)N2)c1
• InChI: InChI=1S/C20H21FN6O2/c1-11-4-3-5-13(8-11)23-19(22)27-20-25-16(18(29)26-20)10-17(28)24-15-7-6-12(2)9-14(15)21/h3-9,16H,10H2,1-2H3,(H,24,28)(H4,22,23,25,26,27,29)
• InChIKey: FTJJVWCTGHSVTN-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 120.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.43
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide?

The IUPAC name of 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide (CID 43841284) is 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide?

The canonical SMILES for 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide is Cc1cccc(N/C(N)=N/C2=NC(CC(=O)Nc3ccc(C)cc3F)C(=O)N2)c1.

What is the InChIKey of 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide?

The InChIKey is FTJJVWCTGHSVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-11-4-3-5-13(8-11)23-19(22)27-20-25-16(18(29)26-20)10-17(28)24-15-7-6-12(2)9-14(15)21/h3-9,16H,10H2,1-2H3,(H,24,28)(H4,22,23,25,26,27,29).

What are the key properties of 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide?

2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide has a molecular weight of 396.43 g/mol, XLogP of 2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[amino-(3-methylanilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 43841284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).