N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide

C24H21BrClN3O4 — CID 126200418

IUPACN-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(Br)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C24H21BrClN3O4/c1-2-32-21-13-16(14-27-29-24(31)17-8-10-18(26)11-9-17)12-20(25)23(21)33-15-22(30)28-19-6-4-3-5-7-19/h3-14H,2,15H2,1H3,(H,28,30)(H,29,31)/b27-14-
InChIKeyOGOPAXXXEQXZCW-VYYCAZPPSA-N
MW530.81 g/mol
LogP5.28
Rot. Bonds9

About N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide

N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide (PubChem CID 126200418) has the molecular formula C24H21BrClN3O4 and a molecular weight of 530.81 g/mol. Its IUPAC name is N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
PubChem CID126200418
Molecular FormulaC24H21BrClN3O4
Molecular Weight530.81 g/mol
Exact Mass529.04
IUPAC NameN-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(Br)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C24H21BrClN3O4/c1-2-32-21-13-16(14-27-29-24(31)17-8-10-18(26)11-9-17)12-20(25)23(21)33-15-22(30)28-19-6-4-3-5-7-19/h3-14H,2,15H2,1H3,(H,28,30)(H,29,31)/b27-14-
InChIKeyOGOPAXXXEQXZCW-VYYCAZPPSA-N
XLogP5.28
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.81
LogP ≤ 55.28
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-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126328160
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126321980
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126260711
4-chloro-N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126272755
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]benzamide
CID 126262841
methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126198692
N-[(E)-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126254136
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126270003
4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126262980
N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126014183
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126266022
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide?
The IUPAC name of N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide (CID 126200418) is N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide.
What is the SMILES notation for N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide?
The canonical SMILES for N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide is CCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(Br)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide?
The InChIKey is OGOPAXXXEQXZCW-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H21BrClN3O4/c1-2-32-21-13-16(14-27-29-24(31)17-8-10-18(26)11-9-17)12-20(25)23(21)33-15-22(30)28-19-6-4-3-5-7-19/h3-14H,2,15H2,1H3,(H,28,30)(H,29,31)/b27-14-.
What are the key properties of N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide?
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide has a molecular weight of 530.81 g/mol, XLogP of 5.28, 9 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)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide is sourced from PubChem (CID 126200418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).