N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide

C16H15Br2N3O2 — CID 135520577

IUPACN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C16H15Br2N3O2/c1-21(2)13-5-3-10(4-6-13)16(23)20-19-9-11-7-12(17)8-14(18)15(11)22/h3-9,22H,1-2H3,(H,20,23)/b19-9+
InChIKeyMXJCNQHJGIFCAA-DJKKODMXSA-N
MW441.12 g/mol
LogP3.75
Rot. Bonds4

About N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide (PubChem CID 135520577) has the molecular formula C16H15Br2N3O2 and a molecular weight of 441.12 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide
PubChem CID135520577
Molecular FormulaC16H15Br2N3O2
Molecular Weight441.12 g/mol
Exact Mass438.95
IUPAC NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C16H15Br2N3O2/c1-21(2)13-5-3-10(4-6-13)16(23)20-19-9-11-7-12(17)8-14(18)15(11)22/h3-9,22H,1-2H3,(H,20,23)/b19-9+
InChIKeyMXJCNQHJGIFCAA-DJKKODMXSA-N
XLogP3.75
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.12
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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)-(3,5-Dibromo-2-hydroxyphenyl)methylidene]-4-nitrobenzohydrazide
CID 135400297
N'-(5-bromo-2-hydroxybenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135401367
N'-(3,5-dibromo-2-hydroxybenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135403109
N-(4-{[2-(3-bromo-4-hydroxybenzylidene)hydrazino]carbonyl}phenyl)-2-methylbenzamide
CID 135433310
4-acetamido-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135460498
N-(4-{[2-(3,5-dibromo-2-hydroxybenzylidene)hydrazino]carbonyl}phenyl)-2-methylpropanamide
CID 135460589
(E)-3-(2-(3,5-Dibromo-2-hydroxybenzylidene)hydrazinyl)benzoic acid
CID 135516998
N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide
CID 154588483
N'-(5-Bromo-2-hydroxybenzylidene)-4-nitrobenzohydrazide
CID 135604310
N'-(3,5-dibromo-2-hydroxybenzylidene)-4-[(4-methylphenyl)amino]butanohydrazide
CID 135478331
4-acetamido-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135559957
N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-2-hydroxybenzohydrazide
CID 6870805

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide (CID 135520577) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide?
The InChIKey is MXJCNQHJGIFCAA-DJKKODMXSA-N. The full InChI is InChI=1S/C16H15Br2N3O2/c1-21(2)13-5-3-10(4-6-13)16(23)20-19-9-11-7-12(17)8-14(18)15(11)22/h3-9,22H,1-2H3,(H,20,23)/b19-9+.
What are the key properties of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide?
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide has a molecular weight of 441.12 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide is sourced from PubChem (CID 135520577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).