N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide

C21H23ClN4O4 — CID 4085069

IUPACN'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
SMILESCCc1ccc(NC(=O)C(=O)NN=C(C)CC(=O)Nc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C21H23ClN4O4/c1-4-14-5-8-16(9-6-14)23-20(28)21(29)26-25-13(2)11-19(27)24-17-12-15(22)7-10-18(17)30-3/h5-10,12H,4,11H2,1-3H3,(H,23,28)(H,24,27)(H,26,29)
InChIKeyUZNNHHLOOFCUIQ-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.37
Rot. Bonds7

About N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide

N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide (PubChem CID 4085069) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
PubChem CID4085069
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC NameN'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
SMILESCCc1ccc(NC(=O)C(=O)NN=C(C)CC(=O)Nc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C21H23ClN4O4/c1-4-14-5-8-16(9-6-14)23-20(28)21(29)26-25-13(2)11-19(27)24-17-12-15(22)7-10-18(17)30-3/h5-10,12H,4,11H2,1-3H3,(H,23,28)(H,24,27)(H,26,29)
InChIKeyUZNNHHLOOFCUIQ-UHFFFAOYSA-N
XLogP3.37
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.37
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'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide
CID 3302269
(3E)-N-(5-chloro-2-methoxyphenyl)-3-[(2-methoxyacetyl)hydrazinylidene]butanamide
CID 17384502
N-(4-ethylphenyl)-N'-[(Z)-[4-(4-methylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 6322510
N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide
CID 4600849
N'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
CID 3976663
1-N-(5-chloro-2-methoxyphenyl)-2-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109142084
2,4-dichloro-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3436532
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(4-ethylanilino)propanamide
CID 7928705
N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide
CID 6064629
N'-(5-chloro-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)oxamide
CID 45000696
N-(5-chloro-2-methoxyphenyl)-4-(4-ethylphenoxy)butanamide
CID 19184672
N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3996338

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide?
The IUPAC name of N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide (CID 4085069) is N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide.
What is the SMILES notation for N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide?
The canonical SMILES for N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide is CCc1ccc(NC(=O)C(=O)NN=C(C)CC(=O)Nc2cc(Cl)ccc2OC)cc1.
What is the InChIKey of N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide?
The InChIKey is UZNNHHLOOFCUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c1-4-14-5-8-16(9-6-14)23-20(28)21(29)26-25-13(2)11-19(27)24-17-12-15(22)7-10-18(17)30-3/h5-10,12H,4,11H2,1-3H3,(H,23,28)(H,24,27)(H,26,29).
What are the key properties of N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide?
N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide has a molecular weight of 430.89 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide is sourced from PubChem (CID 4085069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).