N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-methyloxamide

C22H25ClN4O5 — CID 126158500

IUPACN'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-methyloxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NC)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C22H25ClN4O5/c1-5-31-18-10-15(11-25-27-22(30)21(29)24-4)9-16(23)20(18)32-12-19(28)26-17-7-6-13(2)8-14(17)3/h6-11H,5,12H2,1-4H3,(H,24,29)(H,26,28)(H,27,30)/b25-11-
InChIKeyJTGRKHNBHPMMCJ-GATIEOLUSA-N
MW460.92 g/mol
LogP2.57
Rot. Bonds8

About N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-methyloxamide

N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-methyloxamide (PubChem CID 126158500) has the molecular formula C22H25ClN4O5 and a molecular weight of 460.92 g/mol. Its IUPAC name is N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-methyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-methyloxamide
PubChem CID126158500
Molecular FormulaC22H25ClN4O5
Molecular Weight460.92 g/mol
Exact Mass460.15
IUPAC NameN'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-methyloxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NC)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C22H25ClN4O5/c1-5-31-18-10-15(11-25-27-22(30)21(29)24-4)9-16(23)20(18)32-12-19(28)26-17-7-6-13(2)8-14(17)3/h6-11H,5,12H2,1-4H3,(H,24,29)(H,26,28)(H,27,30)/b25-11-
InChIKeyJTGRKHNBHPMMCJ-GATIEOLUSA-N
XLogP2.57
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126171394
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126273593
N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-methyloxamide
CID 126169569
N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 126268764
N-butyl-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126158498
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 126163255
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126270003
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274287
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-N-propyloxamide
CID 126173094
methyl 2-[2-bromo-4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5233149
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126259664
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126168592

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-methyloxamide?
The IUPAC name of N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-methyloxamide (CID 126158500) is N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-methyloxamide.
What is the SMILES notation for N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-methyloxamide?
The canonical SMILES for N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-methyloxamide is CCOc1cc(/C=N\NC(=O)C(=O)NC)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C.
What is the InChIKey of N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-methyloxamide?
The InChIKey is JTGRKHNBHPMMCJ-GATIEOLUSA-N. The full InChI is InChI=1S/C22H25ClN4O5/c1-5-31-18-10-15(11-25-27-22(30)21(29)24-4)9-16(23)20(18)32-12-19(28)26-17-7-6-13(2)8-14(17)3/h6-11H,5,12H2,1-4H3,(H,24,29)(H,26,28)(H,27,30)/b25-11-.
What are the key properties of N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-methyloxamide?
N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-methyloxamide has a molecular weight of 460.92 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-methyloxamide is sourced from PubChem (CID 126158500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).