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

C25H23Cl2N3O4 — CID 126270003

IUPACN-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(C)cc2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H23Cl2N3O4/c1-3-33-22-13-17(14-28-30-25(32)18-6-4-16(2)5-7-18)12-21(27)24(22)34-15-23(31)29-20-10-8-19(26)9-11-20/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyCIQJMVMASIOXLS-CCVNUDIWSA-N
MW500.38 g/mol
LogP5.48
Rot. Bonds9

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

N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide (PubChem CID 126270003) has the molecular formula C25H23Cl2N3O4 and a molecular weight of 500.38 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide
PubChem CID126270003
Molecular FormulaC25H23Cl2N3O4
Molecular Weight500.38 g/mol
Exact Mass499.11
IUPAC NameN-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(C)cc2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H23Cl2N3O4/c1-3-33-22-13-17(14-28-30-25(32)18-6-4-16(2)5-7-18)12-21(27)24(22)34-15-23(31)29-20-10-8-19(26)9-11-20/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyCIQJMVMASIOXLS-CCVNUDIWSA-N
XLogP5.48
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 55.48
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-chloro-N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126272755
N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126382214
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126266022
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]benzamide
CID 126262841
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126262323
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126260622
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126258500
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126200418
4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126200271
N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126366921
N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126326052
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126265967

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide?
The IUPAC name of N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide (CID 126270003) is N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide is CCOc1cc(/C=N/NC(=O)c2ccc(C)cc2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide?
The InChIKey is CIQJMVMASIOXLS-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H23Cl2N3O4/c1-3-33-22-13-17(14-28-30-25(32)18-6-4-16(2)5-7-18)12-21(27)24(22)34-15-23(31)29-20-10-8-19(26)9-11-20/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+.
What are the key properties of N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide?
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide has a molecular weight of 500.38 g/mol, XLogP of 5.48, 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-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 126270003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).