N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C23H19Cl2N3O3 — CID 126273170

IUPACN-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1cccc(NC(=O)COc2c(Cl)cc(/C=N/NC(=O)c3ccccc3)cc2Cl)c1
InChIInChI=1S/C23H19Cl2N3O3/c1-15-6-5-9-18(10-15)27-21(29)14-31-22-19(24)11-16(12-20(22)25)13-26-28-23(30)17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKeyZVSJVFQWGCNEHP-LGJNPRDNSA-N
MW456.33 g/mol
LogP5.08
Rot. Bonds7

About N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126273170) has the molecular formula C23H19Cl2N3O3 and a molecular weight of 456.33 g/mol. Its IUPAC name is N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID126273170
Molecular FormulaC23H19Cl2N3O3
Molecular Weight456.33 g/mol
Exact Mass455.08
IUPAC NameN-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1cccc(NC(=O)COc2c(Cl)cc(/C=N/NC(=O)c3ccccc3)cc2Cl)c1
InChIInChI=1S/C23H19Cl2N3O3/c1-15-6-5-9-18(10-15)27-21(29)14-31-22-19(24)11-16(12-20(22)25)13-26-28-23(30)17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKeyZVSJVFQWGCNEHP-LGJNPRDNSA-N
XLogP5.08
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.33
LogP ≤ 55.08
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

N-[(E)-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]methylideneamino]benzamide
CID 126266809
N-[(E)-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126262439
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126260622
N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126258195
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]benzamide
CID 126262841
N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126269144
2-[2,6-dichloro-4-(phenyliminomethyl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126218806
N-[(E)-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126269814
N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126260172
N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126278480
2-[2,6-dichloro-4-[(2-methylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126218596
4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126272951

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126273170) is N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is Cc1cccc(NC(=O)COc2c(Cl)cc(/C=N/NC(=O)c3ccccc3)cc2Cl)c1.
What is the InChIKey of N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is ZVSJVFQWGCNEHP-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H19Cl2N3O3/c1-15-6-5-9-18(10-15)27-21(29)14-31-22-19(24)11-16(12-20(22)25)13-26-28-23(30)17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13+.
What are the key properties of N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 456.33 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126273170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).