N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide

C23H21BrN4O3 — CID 135590282

About N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide

N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide (PubChem CID 135590282) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
• PubChem CID: 135590282
• Molecular Formula: C23H21BrN4O3
• Molecular Weight: 481.35 g/mol
• Exact Mass: 480.08
• IUPAC Name: N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
• SMILES: Cc1cccc(OCC(=O)N/N=C/c2cc(/N=N/c3cccc(Br)c3)ccc2O)c1C
• InChI: InChI=1S/C23H21BrN4O3/c1-15-5-3-8-22(16(15)2)31-14-23(30)28-25-13-17-11-20(9-10-21(17)29)27-26-19-7-4-6-18(24)12-19/h3-13,29H,14H2,1-2H3,(H,28,30)/b25-13+,27-26+
• InChIKey: PZPHDMCCVITYIL-ZGQMNJRFSA-N
• XLogP: 5.72
• TPSA: 95.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.35
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide?

The IUPAC name of N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide (CID 135590282) is N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide.

What is the SMILES notation for N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide?

The canonical SMILES for N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide is Cc1cccc(OCC(=O)N/N=C/c2cc(/N=N/c3cccc(Br)c3)ccc2O)c1C.

What is the InChIKey of N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide?

The InChIKey is PZPHDMCCVITYIL-ZGQMNJRFSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c1-15-5-3-8-22(16(15)2)31-14-23(30)28-25-13-17-11-20(9-10-21(17)29)27-26-19-7-4-6-18(24)12-19/h3-13,29H,14H2,1-2H3,(H,28,30)/b25-13+,27-26+.

What are the key properties of N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide?

N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide has a molecular weight of 481.35 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide is sourced from PubChem (CID 135590282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).