3-[(3-bromobenzoyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide

C21H16BrN3O3 — CID 135957383

IUPAC3-[(3-bromobenzoyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)cc1)c1cccc(NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C21H16BrN3O3/c22-17-5-1-3-15(11-17)20(27)24-18-6-2-4-16(12-18)21(28)25-23-13-14-7-9-19(26)10-8-14/h1-13,26H,(H,24,27)(H,25,28)/b23-13+
InChIKeyQTLBCDNUWIIWCO-YDZHTSKRSA-N
MW438.28 g/mol
LogP4.17
Rot. Bonds5

About 3-[(3-bromobenzoyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide

3-[(3-bromobenzoyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide (PubChem CID 135957383) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is 3-[(3-bromobenzoyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-[(3-bromobenzoyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
PubChem CID135957383
Molecular FormulaC21H16BrN3O3
Molecular Weight438.28 g/mol
Exact Mass437.04
IUPAC Name3-[(3-bromobenzoyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)cc1)c1cccc(NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C21H16BrN3O3/c22-17-5-1-3-15(11-17)20(27)24-18-6-2-4-16(12-18)21(28)25-23-13-14-7-9-19(26)10-8-14/h1-13,26H,(H,24,27)(H,25,28)/b23-13+
InChIKeyQTLBCDNUWIIWCO-YDZHTSKRSA-N
XLogP4.17
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-{[2-(3-hydroxybenzylidene)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide
CID 6875721
N-(2-{[(2E)-2-(4-hydroxybenzylidene)hydrazinyl]carbonyl}phenyl)benzamide
CID 135625843
N'-(5-bromo-2-hydroxybenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135401367
Benzamide, 4-methyl-N-[3-(4-hydroxybenzylidenhydrazinocarbonyl)phenyl]-
CID 135419955
N'-(3,5-dibromo-2-hydroxybenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135403109
2-bromo-N-(4-{[2-(4-methoxybenzylidene)hydrazino]carbonyl}phenyl)benzamide
CID 9564905
N-(4-Bromo-phenyl)-3-[(3-hydroxy-benzoyl)-hydrazono]-butyramide
CID 9592593
N-[3-[N-[(4-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylbenzamide
CID 25237420
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
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]benzamide
CID 135576476

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromobenzoyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-[(3-bromobenzoyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide (CID 135957383) is 3-[(3-bromobenzoyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-[(3-bromobenzoyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-[(3-bromobenzoyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide is O=C(N/N=C/c1ccc(O)cc1)c1cccc(NC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-[(3-bromobenzoyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide?
The InChIKey is QTLBCDNUWIIWCO-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c22-17-5-1-3-15(11-17)20(27)24-18-6-2-4-16(12-18)21(28)25-23-13-14-7-9-19(26)10-8-14/h1-13,26H,(H,24,27)(H,25,28)/b23-13+.
What are the key properties of 3-[(3-bromobenzoyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide?
3-[(3-bromobenzoyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide has a molecular weight of 438.28 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromobenzoyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135957383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).