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

C25H23BrClN3O4 — CID 126260711

IUPACN-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C25H23BrClN3O4/c1-3-33-22-12-17(14-28-30-25(32)18-7-5-4-6-8-18)11-20(26)24(22)34-15-23(31)29-19-10-9-16(2)21(27)13-19/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyIVIDYBQEJDBENI-CCVNUDIWSA-N
MW544.83 g/mol
LogP5.59
Rot. Bonds9

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

N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide (PubChem CID 126260711) has the molecular formula C25H23BrClN3O4 and a molecular weight of 544.83 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
PubChem CID126260711
Molecular FormulaC25H23BrClN3O4
Molecular Weight544.83 g/mol
Exact Mass543.06
IUPAC NameN-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C25H23BrClN3O4/c1-3-33-22-12-17(14-28-30-25(32)18-7-5-4-6-8-18)11-20(26)24(22)34-15-23(31)29-19-10-9-16(2)21(27)13-19/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyIVIDYBQEJDBENI-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

4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126262980
N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126258195
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126318210
N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126275105
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126200418
N-[(E)-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126254136
N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126014183
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]benzamide
CID 126262841
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126337604
N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126263181
N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126266144
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126316222

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide (CID 126260711) is N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2ccccc2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The InChIKey is IVIDYBQEJDBENI-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H23BrClN3O4/c1-3-33-22-12-17(14-28-30-25(32)18-7-5-4-6-8-18)11-20(26)24(22)34-15-23(31)29-19-10-9-16(2)21(27)13-19/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+.
What are the key properties of N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]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 N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126260711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).