N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C27H28N4O5 — CID 126277139

IUPACN-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C27H28N4O5/c1-17-7-5-10-21(13-17)29-24(32)16-36-22-12-11-20(14-23(22)35-4)15-28-31-27(34)26(33)30-25-18(2)8-6-9-19(25)3/h5-15H,16H2,1-4H3,(H,29,32)(H,30,33)(H,31,34)/b28-15-
InChIKeyIZERQLNGGIRNAK-MBTHVWNTSA-N
MW488.54 g/mol
LogP3.73
Rot. Bonds8

About N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126277139) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
PubChem CID126277139
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC NameN-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C27H28N4O5/c1-17-7-5-10-21(13-17)29-24(32)16-36-22-12-11-20(14-23(22)35-4)15-28-31-27(34)26(33)30-25-18(2)8-6-9-19(25)3/h5-15H,16H2,1-4H3,(H,29,32)(H,30,33)(H,31,34)/b28-15-
InChIKeyIZERQLNGGIRNAK-MBTHVWNTSA-N
XLogP3.73
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.73
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)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126264596
N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126166310
N-(2,6-dimethylphenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126271133
N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126176148
N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126257696
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126256117
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126158302
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 126171248
N'-[(Z)-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide
CID 126159591
4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126012619
4-ethoxy-3-methoxy-N-[(E)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126317421
N'-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126158149

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126277139) is N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is COc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)ccc1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is IZERQLNGGIRNAK-MBTHVWNTSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-17-7-5-10-21(13-17)29-24(32)16-36-22-12-11-20(14-23(22)35-4)15-28-31-27(34)26(33)30-25-18(2)8-6-9-19(25)3/h5-15H,16H2,1-4H3,(H,29,32)(H,30,33)(H,31,34)/b28-15-.
What are the key properties of N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?
N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 488.54 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126277139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).