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

C28H30N4O5 — CID 126177103

IUPACN'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-phenylethyl)oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)NCCc2ccccc2)ccc1OCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C28H30N4O5/c1-19-8-7-9-20(2)26(19)31-25(33)18-37-23-13-12-22(16-24(23)36-3)17-30-32-28(35)27(34)29-15-14-21-10-5-4-6-11-21/h4-13,16-17H,14-15,18H2,1-3H3,(H,29,34)(H,31,33)(H,32,35)/b30-17-
InChIKeyXWCOKCNGSOZVIW-LQNQUEJISA-N
MW502.57 g/mol
LogP3.14
Rot. Bonds10

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

N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-phenylethyl)oxamide (PubChem CID 126177103) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-phenylethyl)oxamide
PubChem CID126177103
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC NameN'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-phenylethyl)oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)NCCc2ccccc2)ccc1OCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C28H30N4O5/c1-19-8-7-9-20(2)26(19)31-25(33)18-37-23-13-12-22(16-24(23)36-3)17-30-32-28(35)27(34)29-15-14-21-10-5-4-6-11-21/h4-13,16-17H,14-15,18H2,1-3H3,(H,29,34)(H,31,33)(H,32,35)/b30-17-
InChIKeyXWCOKCNGSOZVIW-LQNQUEJISA-N
XLogP3.14
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.14
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-butyl-N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126166285
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126264596
N'-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126177562
N-butyl-N'-[(Z)-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126156630
N-(2,6-dimethylphenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126271133
N-benzyl-N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160542
N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126277139
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126256117
N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 126171298
N'-[(Z)-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide
CID 126176448
N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)oxamide
CID 126163043
N'-[(Z)-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide
CID 126159591

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-phenylethyl)oxamide (CID 126177103) is N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-phenylethyl)oxamide is COc1cc(/C=N\NC(=O)C(=O)NCCc2ccccc2)ccc1OCC(=O)Nc1c(C)cccc1C.
What is the InChIKey of N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-phenylethyl)oxamide?
The InChIKey is XWCOKCNGSOZVIW-LQNQUEJISA-N. The full InChI is InChI=1S/C28H30N4O5/c1-19-8-7-9-20(2)26(19)31-25(33)18-37-23-13-12-22(16-24(23)36-3)17-30-32-28(35)27(34)29-15-14-21-10-5-4-6-11-21/h4-13,16-17H,14-15,18H2,1-3H3,(H,29,34)(H,31,33)(H,32,35)/b30-17-.
What are the key properties of N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-phenylethyl)oxamide?
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-phenylethyl)oxamide has a molecular weight of 502.57 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 126177103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).