N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide

C19H21N5O4 — CID 20846970

IUPACN-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
SMILESCOc1ccc(C)cc1NC(=O)C(=O)N/N=C(/C)CC(=O)Nc1cccnc1
InChIInChI=1S/C19H21N5O4/c1-12-6-7-16(28-3)15(9-12)22-18(26)19(27)24-23-13(2)10-17(25)21-14-5-4-8-20-11-14/h4-9,11H,10H2,1-3H3,(H,21,25)(H,22,26)(H,24,27)/b23-13-
InChIKeyRPHRPDPJNOFTAB-QRVIBDJDSA-N
MW383.41 g/mol
LogP1.86
Rot. Bonds6

About N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide

N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide (PubChem CID 20846970) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
PubChem CID20846970
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC NameN-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
SMILESCOc1ccc(C)cc1NC(=O)C(=O)N/N=C(/C)CC(=O)Nc1cccnc1
InChIInChI=1S/C19H21N5O4/c1-12-6-7-16(28-3)15(9-12)22-18(26)19(27)24-23-13(2)10-17(25)21-14-5-4-8-20-11-14/h4-9,11H,10H2,1-3H3,(H,21,25)(H,22,26)(H,24,27)/b23-13-
InChIKeyRPHRPDPJNOFTAB-QRVIBDJDSA-N
XLogP1.86
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.86
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-(2-methoxy-5-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
CID 15945768
N-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
CID 78460789
N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide
CID 4600849
N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 6051954
N-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide
CID 17386398
2,4-dimethoxy-N-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]benzamide
CID 4292221
1-(2-methoxy-5-methylphenyl)-3-pyridin-3-ylthiourea
CID 17264293
N'-[(Z)-[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]-N-pyridin-3-yloxamide
CID 6163714
3-[(2-methoxyacetyl)hydrazinylidene]-N-(2-methoxy-5-methylphenyl)butanamide
CID 542160
N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide
CID 6064629
N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide
CID 3302269
(3Z)-3-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]-N-pyridin-3-ylbutanamide
CID 6069598

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide (CID 20846970) is N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide is COc1ccc(C)cc1NC(=O)C(=O)N/N=C(/C)CC(=O)Nc1cccnc1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide?
The InChIKey is RPHRPDPJNOFTAB-QRVIBDJDSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-12-6-7-16(28-3)15(9-12)22-18(26)19(27)24-23-13(2)10-17(25)21-14-5-4-8-20-11-14/h4-9,11H,10H2,1-3H3,(H,21,25)(H,22,26)(H,24,27)/b23-13-.
What are the key properties of N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide?
N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide has a molecular weight of 383.41 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide is sourced from PubChem (CID 20846970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).