N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide

C20H21BrN4O4 — CID 4600849

IUPACN'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide
SMILESCOc1ccc(C)cc1NC(=O)C(=O)NN=C(C)CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN4O4/c1-12-4-9-17(29-3)16(10-12)23-19(27)20(28)25-24-13(2)11-18(26)22-15-7-5-14(21)6-8-15/h4-10H,11H2,1-3H3,(H,22,26)(H,23,27)(H,25,28)
InChIKeyQXCGBFPYMIOFIB-UHFFFAOYSA-N
MW461.32 g/mol
LogP3.23
Rot. Bonds6

About N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide

N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide (PubChem CID 4600849) has the molecular formula C20H21BrN4O4 and a molecular weight of 461.32 g/mol. Its IUPAC name is N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide
PubChem CID4600849
Molecular FormulaC20H21BrN4O4
Molecular Weight461.32 g/mol
Exact Mass460.07
IUPAC NameN'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide
SMILESCOc1ccc(C)cc1NC(=O)C(=O)NN=C(C)CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN4O4/c1-12-4-9-17(29-3)16(10-12)23-19(27)20(28)25-24-13(2)11-18(26)22-15-7-5-14(21)6-8-15/h4-10H,11H2,1-3H3,(H,22,26)(H,23,27)(H,25,28)
InChIKeyQXCGBFPYMIOFIB-UHFFFAOYSA-N
XLogP3.23
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 53.23
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'-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 6051954
N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
CID 20846970
N-(2-methoxy-5-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
CID 15945768
1-(4-bromophenyl)-3-(2-methoxy-5-methylphenyl)urea
CID 17284854
3-[(2-methoxyacetyl)hydrazinylidene]-N-(2-methoxy-5-methylphenyl)butanamide
CID 542160
N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
CID 4085069
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
N-(4-bromo-2-methylphenyl)-N'-(2-methoxy-5-methylphenyl)oxamide
CID 108515633
4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3956236
N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 5342164
N'-[1-(4-bromophenyl)ethylideneamino]-N-(2,5-dimethoxyphenyl)oxamide
CID 5048777

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide?
The IUPAC name of N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide (CID 4600849) is N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide.
What is the SMILES notation for N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide?
The canonical SMILES for N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide is COc1ccc(C)cc1NC(=O)C(=O)NN=C(C)CC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide?
The InChIKey is QXCGBFPYMIOFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O4/c1-12-4-9-17(29-3)16(10-12)23-19(27)20(28)25-24-13(2)11-18(26)22-15-7-5-14(21)6-8-15/h4-10H,11H2,1-3H3,(H,22,26)(H,23,27)(H,25,28).
What are the key properties of N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide?
N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide has a molecular weight of 461.32 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide is sourced from PubChem (CID 4600849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).