4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C24H21BrClN3O3 — CID 126269494

IUPAC4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1cccc(NC(=O)COc2ccc(Cl)cc2/C=N/NC(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C24H21BrClN3O3/c1-15-4-3-5-21(16(15)2)28-23(30)14-32-22-11-10-20(26)12-18(22)13-27-29-24(31)17-6-8-19(25)9-7-17/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)/b27-13+
InChIKeyMBZWWCCKQWTBST-UVHMKAGCSA-N
MW514.81 g/mol
LogP5.50
Rot. Bonds7

About 4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126269494) has the molecular formula C24H21BrClN3O3 and a molecular weight of 514.81 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID126269494
Molecular FormulaC24H21BrClN3O3
Molecular Weight514.81 g/mol
Exact Mass513.05
IUPAC Name4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1cccc(NC(=O)COc2ccc(Cl)cc2/C=N/NC(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C24H21BrClN3O3/c1-15-4-3-5-21(16(15)2)28-23(30)14-32-22-11-10-20(26)12-18(22)13-27-29-24(31)17-6-8-19(25)9-7-17/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)/b27-13+
InChIKeyMBZWWCCKQWTBST-UVHMKAGCSA-N
XLogP5.50
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.81
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126260102
N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126277150
4-chloro-N-[(E)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 124552187
4-bromo-N-[(E)-[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126263330
N-[(E)-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126263395
4-chloro-N-[(E)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126272223
N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 126168770
2-[4-chloro-2-[(Z)-[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989649
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-methylbenzamide
CID 126274347
N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126171649
N-[(E)-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126261404
N'-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2,3-dimethylphenyl)butanediamide
CID 5177833

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126269494) is 4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is Cc1cccc(NC(=O)COc2ccc(Cl)cc2/C=N/NC(=O)c2ccc(Br)cc2)c1C.
What is the InChIKey of 4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is MBZWWCCKQWTBST-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H21BrClN3O3/c1-15-4-3-5-21(16(15)2)28-23(30)14-32-22-11-10-20(26)12-18(22)13-27-29-24(31)17-6-8-19(25)9-7-17/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)/b27-13+.
What are the key properties of 4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 514.81 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126269494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).