N'-[(2-chlorophenyl)methylideneamino]-N-(2-iodophenyl)butanediamide

C₁₇H₁₅ClIN₃O₂ — CID 171145791

About N'-[(2-chlorophenyl)methylideneamino]-N-(2-iodophenyl)butanediamide

N'-[(2-chlorophenyl)methylideneamino]-N-(2-iodophenyl)butanediamide (PubChem CID 171145791) has the molecular formula C₁₇H₁₅ClIN₃O₂ and a molecular weight of 455.68 g/mol. Its IUPAC name is N'-[(2-chlorophenyl)methylideneamino]-N-(2-iodophenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[(2-chlorophenyl)methylideneamino]-N-(2-iodophenyl)butanediamide
• PubChem CID: 171145791
• Molecular Formula: C₁₇H₁₅ClIN₃O₂
• Molecular Weight: 455.68 g/mol
• Exact Mass: 454.99
• IUPAC Name: N'-[(2-chlorophenyl)methylideneamino]-N-(2-iodophenyl)butanediamide
• SMILES: O=C(CCC(=O)Nc1ccccc1I)NN=Cc1ccccc1Cl
• InChI: InChI=1S/C17H15ClIN3O2/c18-13-6-2-1-5-12(13)11-20-22-17(24)10-9-16(23)21-15-8-4-3-7-14(15)19/h1-8,11H,9-10H2,(H,21,23)(H,22,24)
• InChIKey: DMFFGGAEPRNBGZ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.68
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2-chlorophenyl)methylideneamino]-N-(2-iodophenyl)butanediamide?

The IUPAC name of N'-[(2-chlorophenyl)methylideneamino]-N-(2-iodophenyl)butanediamide (CID 171145791) is N'-[(2-chlorophenyl)methylideneamino]-N-(2-iodophenyl)butanediamide.

What is the SMILES notation for N'-[(2-chlorophenyl)methylideneamino]-N-(2-iodophenyl)butanediamide?

The canonical SMILES for N'-[(2-chlorophenyl)methylideneamino]-N-(2-iodophenyl)butanediamide is O=C(CCC(=O)Nc1ccccc1I)NN=Cc1ccccc1Cl.

What is the InChIKey of N'-[(2-chlorophenyl)methylideneamino]-N-(2-iodophenyl)butanediamide?

The InChIKey is DMFFGGAEPRNBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClIN3O2/c18-13-6-2-1-5-12(13)11-20-22-17(24)10-9-16(23)21-15-8-4-3-7-14(15)19/h1-8,11H,9-10H2,(H,21,23)(H,22,24).

What are the key properties of N'-[(2-chlorophenyl)methylideneamino]-N-(2-iodophenyl)butanediamide?

N'-[(2-chlorophenyl)methylideneamino]-N-(2-iodophenyl)butanediamide has a molecular weight of 455.68 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2-chlorophenyl)methylideneamino]-N-(2-iodophenyl)butanediamide is sourced from PubChem (CID 171145791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171145791 — identifiers, structure, computed properties (public domain)

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