N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-methyloxamide

C12H14BrN3O4 — CID 135464591

IUPACN'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-methyloxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)NC)cc(Br)c1O
InChIInChI=1S/C12H14BrN3O4/c1-3-20-9-5-7(4-8(13)10(9)17)6-15-16-12(19)11(18)14-2/h4-6,17H,3H2,1-2H3,(H,14,18)(H,16,19)/b15-6+
InChIKeyALOLBMVIFOVAPB-GIDUJCDVSA-N
MW344.17 g/mol
LogP0.75
Rot. Bonds4

About N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-methyloxamide

N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-methyloxamide (PubChem CID 135464591) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-methyloxamide.

Molecular Properties

Compound NameN'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-methyloxamide
PubChem CID135464591
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC NameN'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-methyloxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)NC)cc(Br)c1O
InChIInChI=1S/C12H14BrN3O4/c1-3-20-9-5-7(4-8(13)10(9)17)6-15-16-12(19)11(18)14-2/h4-6,17H,3H2,1-2H3,(H,14,18)(H,16,19)/b15-6+
InChIKeyALOLBMVIFOVAPB-GIDUJCDVSA-N
XLogP0.75
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'diketo_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'-[(1E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylene]-3-(2-methylphenoxy)propanohydrazide
CID 135439751
N'-(3-bromo-4-hydroxy-5-methoxybenzylidene)hexanohydrazide
CID 135401371
2-[(2E)-2-(3-bromo-5-ethoxy-4-hydroxybenzylidene)hydrazinyl]-N-cyclopropyl-2-oxoacetamide
CID 135521410
N'-[3-bromo-5-ethoxy-4-(2-propynyloxy)benzylidene]-2-(4-morpholinyl)acetohydrazide
CID 20843208
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-cyanoacetohydrazide
CID 135460493
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2-methyl-1,3-dioxolan-2-yl)acetohydrazide
CID 135472796
2-[(2E)-2-(3-bromo-5-ethoxy-4-hydroxybenzylidene)hydrazinyl]-2-oxo-N-[3-(propan-2-yloxy)propyl]acetamide
CID 135517070
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 135815951
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 137007108
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide
CID 137007109
2-bromo-4-[(E)-(dimethylhydrazinylidene)methyl]-6-methoxyphenol
CID 135675965

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-methyloxamide?
The IUPAC name of N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-methyloxamide (CID 135464591) is N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-methyloxamide.
What is the SMILES notation for N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-methyloxamide?
The canonical SMILES for N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-methyloxamide is CCOc1cc(/C=N/NC(=O)C(=O)NC)cc(Br)c1O.
What is the InChIKey of N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-methyloxamide?
The InChIKey is ALOLBMVIFOVAPB-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-3-20-9-5-7(4-8(13)10(9)17)6-15-16-12(19)11(18)14-2/h4-6,17H,3H2,1-2H3,(H,14,18)(H,16,19)/b15-6+.
What are the key properties of N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-methyloxamide?
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-methyloxamide has a molecular weight of 344.17 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-methyloxamide is sourced from PubChem (CID 135464591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).