N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

C₂₃H₂₄FIN₄O₂ — CID 111599949

About N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111599949) has the molecular formula C₂₃H₂₄FIN₄O₂ and a molecular weight of 534.37 g/mol. Its IUPAC name is N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
• PubChem CID: 111599949
• Molecular Formula: C₂₃H₂₄FIN₄O₂
• Molecular Weight: 534.37 g/mol
• Exact Mass: 534.09
• IUPAC Name: N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
• SMILES: I.N/C(=N\CCNC(=O)Cc1cccc(F)c1)Nc1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C23H23FN4O2.HI/c24-18-7-4-6-17(14-18)15-22(29)26-12-13-27-23(25)28-19-8-5-11-21(16-19)30-20-9-2-1-3-10-20;/h1-11,14,16H,12-13,15H2,(H,26,29)(H3,25,27,28);1H
• InChIKey: CEWYGSILBIJRFD-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 88.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.37
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

The IUPAC name of N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (CID 111599949) is N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.

What is the SMILES notation for N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

The canonical SMILES for N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is I.N/C(=N\CCNC(=O)Cc1cccc(F)c1)Nc1cccc(Oc2ccccc2)c1.

What is the InChIKey of N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

The InChIKey is CEWYGSILBIJRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2.HI/c24-18-7-4-6-17(14-18)15-22(29)26-12-13-27-23(25)28-19-8-5-11-21(16-19)30-20-9-2-1-3-10-20;/h1-11,14,16H,12-13,15H2,(H,26,29)(H3,25,27,28);1H.

What are the key properties of N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 534.37 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111599949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111599949 — identifiers, structure, computed properties (public domain)

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