N-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide

C19H22BrN3O4 — CID 137317293

IUPACN-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide
SMILESCOc1c(O)ccc(/C=N/NC(=O)c2ccc(OCCN(C)C)cc2)c1Br
InChIInChI=1S/C19H22BrN3O4/c1-23(2)10-11-27-15-7-4-13(5-8-15)19(25)22-21-12-14-6-9-16(24)18(26-3)17(14)20/h4-9,12,24H,10-11H2,1-3H3,(H,22,25)/b21-12+
InChIKeyGEXYEFRFKZYTRZ-CIAFOILYSA-N
MW436.31 g/mol
LogP2.87
Rot. Bonds8

About N-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide

N-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide (PubChem CID 137317293) has the molecular formula C19H22BrN3O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is N-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide.

Molecular Properties

Compound NameN-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide
PubChem CID137317293
Molecular FormulaC19H22BrN3O4
Molecular Weight436.31 g/mol
Exact Mass435.08
IUPAC NameN-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide
SMILESCOc1c(O)ccc(/C=N/NC(=O)c2ccc(OCCN(C)C)cc2)c1Br
InChIInChI=1S/C19H22BrN3O4/c1-23(2)10-11-27-15-7-4-13(5-8-15)19(25)22-21-12-14-6-9-16(24)18(26-3)17(14)20/h4-9,12,24H,10-11H2,1-3H3,(H,22,25)/b21-12+
InChIKeyGEXYEFRFKZYTRZ-CIAFOILYSA-N
XLogP2.87
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-(5-Bromo-2-hydroxybenzylidene)-3,4-dimethoxybenzohydrazide
CID 135558504
4-hydroxy-3-methoxy-N'-[(E)-(3-phenoxyphenyl)methylidene]benzohydrazide
CID 25237444
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 135420141
N'-(3-bromo-4-ethoxy-5-methoxybenzylidene)benzohydrazide
CID 5453070
N-[(E)-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 9671017
[4-[(E)-[[4-[2-(dimethylamino)ethoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 134130228
N'-(3-Bromo-4-hydroxy-5-methoxybenzylidene)-2-hydroxybenzohydrazide
CID 135642476
N'-(3-Bromo-4-hydroxy-5-methoxybenzylidene)benzohydrazide
CID 135642477
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide
CID 134130530
4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 134130964
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 135479500
N'-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 135550900

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide?
The IUPAC name of N-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide (CID 137317293) is N-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide.
What is the SMILES notation for N-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide?
The canonical SMILES for N-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide is COc1c(O)ccc(/C=N/NC(=O)c2ccc(OCCN(C)C)cc2)c1Br.
What is the InChIKey of N-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide?
The InChIKey is GEXYEFRFKZYTRZ-CIAFOILYSA-N. The full InChI is InChI=1S/C19H22BrN3O4/c1-23(2)10-11-27-15-7-4-13(5-8-15)19(25)22-21-12-14-6-9-16(24)18(26-3)17(14)20/h4-9,12,24H,10-11H2,1-3H3,(H,22,25)/b21-12+.
What are the key properties of N-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide?
N-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide has a molecular weight of 436.31 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide is sourced from PubChem (CID 137317293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).