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

C24H21Cl2N3O4 — CID 126274135

IUPACN-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2)cc(Cl)c1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C24H21Cl2N3O4/c1-2-32-21-13-16(14-27-29-24(31)17-8-4-3-5-9-17)12-19(26)23(21)33-15-22(30)28-20-11-7-6-10-18(20)25/h3-14H,2,15H2,1H3,(H,28,30)(H,29,31)/b27-14+
InChIKeyXIKQORHXEPEOHH-MZJWZYIUSA-N
MW486.36 g/mol
LogP5.17
Rot. Bonds9

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

N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide (PubChem CID 126274135) has the molecular formula C24H21Cl2N3O4 and a molecular weight of 486.36 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
PubChem CID126274135
Molecular FormulaC24H21Cl2N3O4
Molecular Weight486.36 g/mol
Exact Mass485.09
IUPAC NameN-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2)cc(Cl)c1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C24H21Cl2N3O4/c1-2-32-21-13-16(14-27-29-24(31)17-8-4-3-5-9-17)12-19(26)23(21)33-15-22(30)28-20-11-7-6-10-18(20)25/h3-14H,2,15H2,1H3,(H,28,30)(H,29,31)/b27-14+
InChIKeyXIKQORHXEPEOHH-MZJWZYIUSA-N
XLogP5.17
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.36
LogP ≤ 55.17
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
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126382945
4-chloro-N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126272755
N-[(Z)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 94851346
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]methylideneamino]benzamide
CID 126266809
N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126269144
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126255697
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126265967
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
N-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110507222
N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126257388

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide (CID 126274135) is N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2ccccc2)cc(Cl)c1OCC(=O)Nc1ccccc1Cl.
What is the InChIKey of N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The InChIKey is XIKQORHXEPEOHH-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H21Cl2N3O4/c1-2-32-21-13-16(14-27-29-24(31)17-8-4-3-5-9-17)12-19(26)23(21)33-15-22(30)28-20-11-7-6-10-18(20)25/h3-14H,2,15H2,1H3,(H,28,30)(H,29,31)/b27-14+.
What are the key properties of N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide has a molecular weight of 486.36 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126274135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).