N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide

C28H29ClN4O5 — CID 126171394

IUPACN'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C28H29ClN4O5/c1-16-9-10-22(19(4)11-16)31-24(34)15-38-26-21(29)12-20(13-23(26)37-5)14-30-33-28(36)27(35)32-25-17(2)7-6-8-18(25)3/h6-14H,15H2,1-5H3,(H,31,34)(H,32,35)(H,33,36)/b30-14-
InChIKeySQKCZQCVNUQDHD-CPDSRJINSA-N
MW537.02 g/mol
LogP4.69
Rot. Bonds8

About N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide

N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide (PubChem CID 126171394) has the molecular formula C28H29ClN4O5 and a molecular weight of 537.02 g/mol. Its IUPAC name is N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
PubChem CID126171394
Molecular FormulaC28H29ClN4O5
Molecular Weight537.02 g/mol
Exact Mass536.18
IUPAC NameN'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C28H29ClN4O5/c1-16-9-10-22(19(4)11-16)31-24(34)15-38-26-21(29)12-20(13-23(26)37-5)14-30-33-28(36)27(35)32-25-17(2)7-6-8-18(25)3/h6-14H,15H2,1-5H3,(H,31,34)(H,32,35)(H,33,36)/b30-14-
InChIKeySQKCZQCVNUQDHD-CPDSRJINSA-N
XLogP4.69
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 54.69
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-ethoxyphenyl]methylideneamino]-N-methyloxamide
CID 126158500
N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 126268764
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126161011
N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-methyloxamide
CID 126169569
N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126277139
N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126164026
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126168313
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126260303
N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-propyloxamide
CID 126164442
N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 6175009
N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126260676
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126264596

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide (CID 126171394) is N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide is COc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C.
What is the InChIKey of N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
The InChIKey is SQKCZQCVNUQDHD-CPDSRJINSA-N. The full InChI is InChI=1S/C28H29ClN4O5/c1-16-9-10-22(19(4)11-16)31-24(34)15-38-26-21(29)12-20(13-23(26)37-5)14-30-33-28(36)27(35)32-25-17(2)7-6-8-18(25)3/h6-14H,15H2,1-5H3,(H,31,34)(H,32,35)(H,33,36)/b30-14-.
What are the key properties of N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
N'-[(Z)-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide has a molecular weight of 537.02 g/mol, XLogP of 4.69, 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-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide is sourced from PubChem (CID 126171394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).