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

C20H20ClN5O4 — CID 46501220

IUPACN'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide
SMILESC/C(CC(=O)Nc1ccc(C(N)=O)cc1)=N\NC(=O)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H20ClN5O4/c1-11(10-17(27)23-14-8-6-13(7-9-14)18(22)28)25-26-20(30)19(29)24-16-5-3-4-15(21)12(16)2/h3-9H,10H2,1-2H3,(H2,22,28)(H,23,27)(H,24,29)(H,26,30)/b25-11+
InChIKeyGDFNDSLEXZGSTO-OPEKNORGSA-N
MW429.86 g/mol
LogP2.21
Rot. Bonds6

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

N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide (PubChem CID 46501220) has the molecular formula C20H20ClN5O4 and a molecular weight of 429.86 g/mol. Its IUPAC name is N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide
PubChem CID46501220
Molecular FormulaC20H20ClN5O4
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC NameN'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide
SMILESC/C(CC(=O)Nc1ccc(C(N)=O)cc1)=N\NC(=O)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H20ClN5O4/c1-11(10-17(27)23-14-8-6-13(7-9-14)18(22)28)25-26-20(30)19(29)24-16-5-3-4-15(21)12(16)2/h3-9H,10H2,1-2H3,(H2,22,28)(H,23,27)(H,24,29)(H,26,30)/b25-11+
InChIKeyGDFNDSLEXZGSTO-OPEKNORGSA-N
XLogP2.21
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 52.21
H-Bond Donors ≤ 54
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-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 126458051
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide
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N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 17385850
(3Z)-N-(3-chloro-2-methylphenyl)-3-(2-methylpropanoylhydrazinylidene)butanamide
CID 7224772
4-[[(3E)-3-[(4-acetamidobenzoyl)hydrazinylidene]butanoyl]amino]benzamide
CID 6186119
N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 51064207
ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108955120
N-(4-acetamidophenyl)-3-[2-[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinyl]but-3-enamide
CID 5049687
N'-(3-chloro-2-methylphenyl)-N-(4-chlorophenyl)propanediamide
CID 108955010
N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-phenyloxamide
CID 6259574
(3E)-N-(3-chloro-2-methylphenyl)-3-[[2-(4-phenylphenyl)acetyl]hydrazinylidene]butanamide
CID 46501151
N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide
CID 3403984

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide?
The IUPAC name of N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide (CID 46501220) is N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide.
What is the SMILES notation for N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide?
The canonical SMILES for N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide is C/C(CC(=O)Nc1ccc(C(N)=O)cc1)=N\NC(=O)C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide?
The InChIKey is GDFNDSLEXZGSTO-OPEKNORGSA-N. The full InChI is InChI=1S/C20H20ClN5O4/c1-11(10-17(27)23-14-8-6-13(7-9-14)18(22)28)25-26-20(30)19(29)24-16-5-3-4-15(21)12(16)2/h3-9H,10H2,1-2H3,(H2,22,28)(H,23,27)(H,24,29)(H,26,30)/b25-11+.
What are the key properties of N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide?
N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide has a molecular weight of 429.86 g/mol, XLogP of 2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-2-methylphenyl)oxamide is sourced from PubChem (CID 46501220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).