N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide

C22H26N4O3 — CID 46502643

IUPACN-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
SMILESC/C(CC(=O)Nc1c(C)cc(C)cc1C)=N\NC(=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H26N4O3/c1-13-6-8-18(9-7-13)23-21(28)22(29)26-25-17(5)12-19(27)24-20-15(3)10-14(2)11-16(20)4/h6-11H,12H2,1-5H3,(H,23,28)(H,24,27)(H,26,29)/b25-17+
InChIKeyASDNBISASDEPOV-KOEQRZSOSA-N
MW394.48 g/mol
LogP3.38
Rot. Bonds5

About N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide

N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide (PubChem CID 46502643) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
PubChem CID46502643
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
SMILESC/C(CC(=O)Nc1c(C)cc(C)cc1C)=N\NC(=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H26N4O3/c1-13-6-8-18(9-7-13)23-21(28)22(29)26-25-17(5)12-19(27)24-20-15(3)10-14(2)11-16(20)4/h6-11H,12H2,1-5H3,(H,23,28)(H,24,27)(H,26,29)/b25-17+
InChIKeyASDNBISASDEPOV-KOEQRZSOSA-N
XLogP3.38
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 6051954
N-(4-ethylphenyl)-N'-[(Z)-[4-(4-methylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 6322510
N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 46501561
N-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
CID 78460789
N-(4-acetamidophenyl)-N'-(2,4,6-trimethylphenyl)propanediamide
CID 108954449
4-iodo-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 46501048
2-methyl-N-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 56693956
N'-[[4-(cyclohexylamino)-4-oxobutan-2-ylidene]amino]-N-(4-methylphenyl)oxamide
CID 3489844
N'-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 567431
2,4-dihydroxy-N-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 5372359
2-[(4-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 51579223
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide?
The IUPAC name of N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide (CID 46502643) is N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide.
What is the SMILES notation for N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide?
The canonical SMILES for N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide is C/C(CC(=O)Nc1c(C)cc(C)cc1C)=N\NC(=O)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide?
The InChIKey is ASDNBISASDEPOV-KOEQRZSOSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-13-6-8-18(9-7-13)23-21(28)22(29)26-25-17(5)12-19(27)24-20-15(3)10-14(2)11-16(20)4/h6-11H,12H2,1-5H3,(H,23,28)(H,24,27)(H,26,29)/b25-17+.
What are the key properties of N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide?
N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide has a molecular weight of 394.48 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide is sourced from PubChem (CID 46502643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).