N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide

C18H19N5O3 — CID 3101293

IUPACN-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide
SMILESCC(CC(=O)Nc1ccccn1)=NNC(=O)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C18H19N5O3/c1-12-6-5-7-14(10-12)20-17(25)18(26)23-22-13(2)11-16(24)21-15-8-3-4-9-19-15/h3-10H,11H2,1-2H3,(H,20,25)(H,23,26)(H,19,21,24)
InChIKeyQRQSPILCQPGILA-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.85
Rot. Bonds5

About N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide

N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide (PubChem CID 3101293) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide
PubChem CID3101293
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC NameN-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide
SMILESCC(CC(=O)Nc1ccccn1)=NNC(=O)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C18H19N5O3/c1-12-6-5-7-14(10-12)20-17(25)18(26)23-22-13(2)11-16(24)21-15-8-3-4-9-19-15/h3-10H,11H2,1-2H3,(H,20,25)(H,23,26)(H,19,21,24)
InChIKeyQRQSPILCQPGILA-UHFFFAOYSA-N
XLogP1.85
TPSA112.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 51064207
N-(4-methoxyphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide
CID 5033190
N'-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 567431
N-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide
CID 4610512
N'-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]-N-pyridin-2-yloxamide
CID 3129985
N-(2-hydroxyethyl)-N'-[[4-(3-methylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 4672582
N'-[[4-(furan-2-ylmethylamino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 3101332
N'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide
CID 3682603
4-iodo-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101281
N-[[4-[(4-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide
CID 4233732
N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-phenyloxamide
CID 6259574
3,4-dimethoxy-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101285

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide?
The IUPAC name of N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide (CID 3101293) is N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide.
What is the SMILES notation for N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide?
The canonical SMILES for N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide is CC(CC(=O)Nc1ccccn1)=NNC(=O)C(=O)Nc1cccc(C)c1.
What is the InChIKey of N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide?
The InChIKey is QRQSPILCQPGILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-12-6-5-7-14(10-12)20-17(25)18(26)23-22-13(2)11-16(24)21-15-8-3-4-9-19-15/h3-10H,11H2,1-2H3,(H,20,25)(H,23,26)(H,19,21,24).
What are the key properties of N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide?
N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide has a molecular weight of 353.38 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide is sourced from PubChem (CID 3101293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).