4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide

C17H16BrN3O4 — CID 135613372

IUPAC4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(NC(C)=O)cc2)cc(Br)c1O
InChIInChI=1S/C17H16BrN3O4/c1-10(22)20-13-5-3-12(4-6-13)17(24)21-19-9-11-7-14(18)16(23)15(8-11)25-2/h3-9,23H,1-2H3,(H,20,22)(H,21,24)/b19-9+
InChIKeyJLSPHNGKRXLQGQ-DJKKODMXSA-N
MW406.24 g/mol
LogP2.89
Rot. Bonds5

About 4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide

4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (PubChem CID 135613372) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is 4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
PubChem CID135613372
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC Name4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(NC(C)=O)cc2)cc(Br)c1O
InChIInChI=1S/C17H16BrN3O4/c1-10(22)20-13-5-3-12(4-6-13)17(24)21-19-9-11-7-14(18)16(23)15(8-11)25-2/h3-9,23H,1-2H3,(H,20,22)(H,21,24)/b19-9+
InChIKeyJLSPHNGKRXLQGQ-DJKKODMXSA-N
XLogP2.89
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-(4-Bromophenyl)-4-(2-(4-HO-3-methoxybenzylidene)hydrazino)-4-oxobutanamide
CID 135684939
4-{2-[4-(Allyloxy)-3-bromo-5-ethoxybenzylidene]hydrazino}benzoic acid
CID 9629398
N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylidene]-4-(2-oxopyrrolidin-1-yl)benzohydrazide
CID 135478328
2-bromo-N-(4-{[2-(4-methoxybenzylidene)hydrazino]carbonyl}phenyl)benzamide
CID 9564905
3-{N'-[(E)-(4-Hydroxy-3-methoxyphenyl)methylidene]hydrazinecarbonyl}-N-(4-methylphenyl)propanamide
CID 135439767
N-(3-{N'-[(E)-(4-Hydroxy-3-methoxyphenyl)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 135693604
N-(4-{[2-(3-hydroxy-4-methoxybenzylidene)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide
CID 6875720
N-(4-{[2-(3-ethoxy-4-hydroxybenzylidene)hydrazino]carbonyl}phenyl)cyclopropanecarboxamide
CID 135418714
N-(4-{[2-(4-hydroxy-3-methoxybenzylidene)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide
CID 135418716
N'-(3-Bromo-4-hydroxy-5-methoxybenzylidene)benzohydrazide
CID 135642477
N-(3-{[2-(4-hydroxy-3-methoxybenzylidene)hydrazino]carbonyl}phenyl)-2-methylbenzamide
CID 135688448
Benzoic acid, p-(p-methoxybenzamido)-, 2-veratrylidenehydrazide
CID 9570941

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (CID 135613372) is 4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccc(NC(C)=O)cc2)cc(Br)c1O.
What is the InChIKey of 4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is JLSPHNGKRXLQGQ-DJKKODMXSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-10(22)20-13-5-3-12(4-6-13)17(24)21-19-9-11-7-14(18)16(23)15(8-11)25-2/h3-9,23H,1-2H3,(H,20,22)(H,21,24)/b19-9+.
What are the key properties of 4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 406.24 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135613372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).