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

C18H19N5O3 — CID 78460789

IUPACN-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
SMILESCC(CC(=O)Nc1cccnc1)=NNC(=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H19N5O3/c1-12-5-7-14(8-6-12)21-17(25)18(26)23-22-13(2)10-16(24)20-15-4-3-9-19-11-15/h3-9,11H,10H2,1-2H3,(H,20,24)(H,21,25)(H,23,26)
InChIKeyMYKZSTMRTUGRFT-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.85
Rot. Bonds5

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

N-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide (PubChem CID 78460789) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is N-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
PubChem CID78460789
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC NameN-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
SMILESCC(CC(=O)Nc1cccnc1)=NNC(=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H19N5O3/c1-12-5-7-14(8-6-12)21-17(25)18(26)23-22-13(2)10-16(24)20-15-4-3-9-19-11-15/h3-9,11H,10H2,1-2H3,(H,20,24)(H,21,25)(H,23,26)
InChIKeyMYKZSTMRTUGRFT-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-(2-methoxy-5-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
CID 15945768
N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
CID 20846970
N'-[(Z)-[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]-N-pyridin-3-yloxamide
CID 6163714
N-(4-ethylphenyl)-N'-[(Z)-[4-(4-methylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 6322510
N'-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 567431
1-(4-methylphenyl)-3-pyridin-3-ylurea
CID 790714
N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 51064207
(3Z)-3-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]-N-pyridin-3-ylbutanamide
CID 6069598
2-(4-methylphenyl)-N-pyridin-3-ylacetamide
CID 890802
N'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
CID 3976663
N-(4-acetylphenyl)-N'-pyridin-3-yloxamide
CID 108514790
(3Z)-N-(4-methylphenyl)-3-[(2-phenylacetyl)hydrazinylidene]butanamide
CID 6386610

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide?
The IUPAC name of N-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide (CID 78460789) is N-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide.
What is the SMILES notation for N-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide?
The canonical SMILES for N-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide is CC(CC(=O)Nc1cccnc1)=NNC(=O)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of N-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide?
The InChIKey is MYKZSTMRTUGRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-12-5-7-14(8-6-12)21-17(25)18(26)23-22-13(2)10-16(24)20-15-4-3-9-19-11-15/h3-9,11H,10H2,1-2H3,(H,20,24)(H,21,25)(H,23,26).
What are the key properties of N-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide?
N-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-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-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide is sourced from PubChem (CID 78460789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).