N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide

C23H19BrClN3O4 — CID 126196560

IUPACN-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)c(Br)cc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C23H19BrClN3O4/c1-31-20-11-16(13-26-28-23(30)15-7-9-17(25)10-8-15)19(24)12-21(20)32-14-22(29)27-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13-
InChIKeyWTHYWQNKKNMLIN-ZMFRSBBQSA-N
MW516.78 g/mol
LogP4.89
Rot. Bonds8

About N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide

N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide (PubChem CID 126196560) has the molecular formula C23H19BrClN3O4 and a molecular weight of 516.78 g/mol. Its IUPAC name is N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
PubChem CID126196560
Molecular FormulaC23H19BrClN3O4
Molecular Weight516.78 g/mol
Exact Mass515.02
IUPAC NameN-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)c(Br)cc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C23H19BrClN3O4/c1-31-20-11-16(13-26-28-23(30)15-7-9-17(25)10-8-15)19(24)12-21(20)32-14-22(29)27-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13-
InChIKeyWTHYWQNKKNMLIN-ZMFRSBBQSA-N
XLogP4.89
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.78
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126197913
methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126195572
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 5430724
2-[5-bromo-4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 57365578
N-[[5-chloro-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 3999806
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-methylbenzamide
CID 126274347
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 1001834
2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 6185154
4-chloro-N-[(E)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 124552187
N-[(E)-[5-chloro-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126332303
4-bromo-N-[(E)-[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126263330
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126331011

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide?
The IUPAC name of N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide (CID 126196560) is N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide.
What is the SMILES notation for N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide?
The canonical SMILES for N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide is COc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)c(Br)cc1OCC(=O)Nc1ccccc1.
What is the InChIKey of N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide?
The InChIKey is WTHYWQNKKNMLIN-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H19BrClN3O4/c1-31-20-11-16(13-26-28-23(30)15-7-9-17(25)10-8-15)19(24)12-21(20)32-14-22(29)27-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13-.
What are the key properties of N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide?
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide has a molecular weight of 516.78 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide is sourced from PubChem (CID 126196560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).