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

C25H23BrClN3O4 — CID 126260622

IUPAC4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C25H23BrClN3O4/c1-3-33-22-13-17(14-28-30-25(32)18-7-9-19(26)10-8-18)12-21(27)24(22)34-15-23(31)29-20-6-4-5-16(2)11-20/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyXKGFRYLXDKQULU-CCVNUDIWSA-N
MW544.83 g/mol
LogP5.59
Rot. Bonds9

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

4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126260622) has the molecular formula C25H23BrClN3O4 and a molecular weight of 544.83 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID126260622
Molecular FormulaC25H23BrClN3O4
Molecular Weight544.83 g/mol
Exact Mass543.06
IUPAC Name4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C25H23BrClN3O4/c1-3-33-22-13-17(14-28-30-25(32)18-7-9-19(26)10-8-18)12-21(27)24(22)34-15-23(31)29-20-6-4-5-16(2)11-20/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyXKGFRYLXDKQULU-CCVNUDIWSA-N
XLogP5.59
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.83
LogP ≤ 55.59
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)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]benzamide
CID 126262841
N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126273170
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126382945
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
4-chloro-N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126272755
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126273147
N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126382214
N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126270249
N-[(E)-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126269814
4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126012619
N-[(E)-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126262439

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126260622) is 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is XKGFRYLXDKQULU-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H23BrClN3O4/c1-3-33-22-13-17(14-28-30-25(32)18-7-9-19(26)10-8-18)12-21(27)24(22)34-15-23(31)29-20-6-4-5-16(2)11-20/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+.
What are the key properties of 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 544.83 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126260622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).