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

C23H21BrN4O3 — CID 3918115

IUPACN-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethylphenoxy)acetamide
SMILESCc1cc(C)cc(OCC(=O)NN=Cc2cc(/N=N/c3cccc(Br)c3)ccc2O)c1
InChIInChI=1S/C23H21BrN4O3/c1-15-8-16(2)10-21(9-15)31-14-23(30)28-25-13-17-11-20(6-7-22(17)29)27-26-19-5-3-4-18(24)12-19/h3-13,29H,14H2,1-2H3,(H,28,30)/b25-13?,27-26+
InChIKeyZGRTVYTWKDBHQW-JVEAMIKXSA-N
MW481.35 g/mol
LogP5.72
Rot. Bonds7

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

N-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethylphenoxy)acetamide (PubChem CID 3918115) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is N-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethylphenoxy)acetamide
PubChem CID3918115
Molecular FormulaC23H21BrN4O3
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC NameN-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethylphenoxy)acetamide
SMILESCc1cc(C)cc(OCC(=O)NN=Cc2cc(/N=N/c3cccc(Br)c3)ccc2O)c1
InChIInChI=1S/C23H21BrN4O3/c1-15-8-16(2)10-21(9-15)31-14-23(30)28-25-13-17-11-20(6-7-22(17)29)27-26-19-5-3-4-18(24)12-19/h3-13,29H,14H2,1-2H3,(H,28,30)/b25-13?,27-26+
InChIKeyZGRTVYTWKDBHQW-JVEAMIKXSA-N
XLogP5.72
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-[(E)-[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
CID 135590282
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(3-bromophenoxy)acetamide
CID 135419615
2-(3,5-dimethylphenoxy)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135614054
2-(3,4-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide
CID 135590115
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 135604322
2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide
CID 135643956
N-[(Z)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 135643704
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(3,5-dimethylphenoxy)acetamide
CID 135643663
2-(2,4-dimethylphenoxy)-N-[(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide
CID 2833137
2-(3-bromophenoxy)-N-[(2,3-dihydroxyphenyl)methylideneamino]acetamide
CID 2641940
2-(2,3-dimethylphenoxy)-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide
CID 135590284
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 135852675

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethylphenoxy)acetamide?
The IUPAC name of N-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethylphenoxy)acetamide (CID 3918115) is N-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethylphenoxy)acetamide is Cc1cc(C)cc(OCC(=O)NN=Cc2cc(/N=N/c3cccc(Br)c3)ccc2O)c1.
What is the InChIKey of N-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethylphenoxy)acetamide?
The InChIKey is ZGRTVYTWKDBHQW-JVEAMIKXSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c1-15-8-16(2)10-21(9-15)31-14-23(30)28-25-13-17-11-20(6-7-22(17)29)27-26-19-5-3-4-18(24)12-19/h3-13,29H,14H2,1-2H3,(H,28,30)/b25-13?,27-26+.
What are the key properties of N-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethylphenoxy)acetamide?
N-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(3,5-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-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 3918115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).