N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide

C19H18Cl2N4O3 — CID 51064207

IUPACN'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
SMILESC/C(CC(=O)Nc1ccc(Cl)c(Cl)c1)=N\NC(=O)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C19H18Cl2N4O3/c1-11-4-3-5-13(8-11)23-18(27)19(28)25-24-12(2)9-17(26)22-14-6-7-15(20)16(21)10-14/h3-8,10H,9H2,1-2H3,(H,22,26)(H,23,27)(H,25,28)/b24-12+
InChIKeyZYTZJXXTYTVYFZ-WYMPLXKRSA-N
MW421.28 g/mol
LogP3.76
Rot. Bonds5

About N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide

N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide (PubChem CID 51064207) has the molecular formula C19H18Cl2N4O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
PubChem CID51064207
Molecular FormulaC19H18Cl2N4O3
Molecular Weight421.28 g/mol
Exact Mass420.08
IUPAC NameN'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
SMILESC/C(CC(=O)Nc1ccc(Cl)c(Cl)c1)=N\NC(=O)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C19H18Cl2N4O3/c1-11-4-3-5-13(8-11)23-18(27)19(28)25-24-12(2)9-17(26)22-14-6-7-15(20)16(21)10-14/h3-8,10H,9H2,1-2H3,(H,22,26)(H,23,27)(H,25,28)/b24-12+
InChIKeyZYTZJXXTYTVYFZ-WYMPLXKRSA-N
XLogP3.76
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.76
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'-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 567431
N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide
CID 3101293
N-(2-hydroxyethyl)-N'-[[4-(3-methylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 4672582
N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide
CID 546204
N-(3,4-dichlorophenyl)-N'-(4-phenylbutan-2-ylideneamino)oxamide
CID 4007590
3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 603233
N'-[[4-(furan-2-ylmethylamino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 3101332
N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 171979042
N-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
CID 78460789
N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
CID 6020360
N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
CID 129441113
N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide
CID 46501220

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide?
The IUPAC name of N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide (CID 51064207) is N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide.
What is the SMILES notation for N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide?
The canonical SMILES for N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide is C/C(CC(=O)Nc1ccc(Cl)c(Cl)c1)=N\NC(=O)C(=O)Nc1cccc(C)c1.
What is the InChIKey of N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide?
The InChIKey is ZYTZJXXTYTVYFZ-WYMPLXKRSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3/c1-11-4-3-5-13(8-11)23-18(27)19(28)25-24-12(2)9-17(26)22-14-6-7-15(20)16(21)10-14/h3-8,10H,9H2,1-2H3,(H,22,26)(H,23,27)(H,25,28)/b24-12+.
What are the key properties of N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide?
N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide has a molecular weight of 421.28 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide is sourced from PubChem (CID 51064207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).