N'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide

C19H19BrN4O4 — CID 3682603

IUPACN'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide
SMILESCOc1cccc(NC(=O)C(=O)NN=C(C)CC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C19H19BrN4O4/c1-12(10-17(25)22-16-9-4-3-8-15(16)20)23-24-19(27)18(26)21-13-6-5-7-14(11-13)28-2/h3-9,11H,10H2,1-2H3,(H,21,26)(H,22,25)(H,24,27)
InChIKeyAZGZYRJLCBULTF-UHFFFAOYSA-N
MW447.29 g/mol
LogP2.92
Rot. Bonds6

About N'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide

N'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide (PubChem CID 3682603) has the molecular formula C19H19BrN4O4 and a molecular weight of 447.29 g/mol. Its IUPAC name is N'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide
PubChem CID3682603
Molecular FormulaC19H19BrN4O4
Molecular Weight447.29 g/mol
Exact Mass446.06
IUPAC NameN'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide
SMILESCOc1cccc(NC(=O)C(=O)NN=C(C)CC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C19H19BrN4O4/c1-12(10-17(25)22-16-9-4-3-8-15(16)20)23-24-19(27)18(26)21-13-6-5-7-14(11-13)28-2/h3-9,11H,10H2,1-2H3,(H,21,26)(H,22,25)(H,24,27)
InChIKeyAZGZYRJLCBULTF-UHFFFAOYSA-N
XLogP2.92
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 52.92
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'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide
CID 46501572
[2-(2-bromoanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9252639
N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-phenyloxamide
CID 6259574
N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-(2,5-dimethoxyphenyl)oxamide
CID 6064629
N-(4-methoxyphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide
CID 5033190
2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 56760922
N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide
CID 3101293
N'-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 567431
N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide
CID 3302269
N'-(3-bromophenyl)-N-(3-methoxyphenyl)oxamide
CID 108519610
N-(2-bromophenyl)-2-[[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]acetamide
CID 26605007
N-(2-methoxyphenyl)-N'-[(E)-[4-oxo-4-(2-propan-2-ylanilino)butan-2-ylidene]amino]oxamide
CID 17385859

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide?
The IUPAC name of N'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide (CID 3682603) is N'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide.
What is the SMILES notation for N'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide?
The canonical SMILES for N'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide is COc1cccc(NC(=O)C(=O)NN=C(C)CC(=O)Nc2ccccc2Br)c1.
What is the InChIKey of N'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide?
The InChIKey is AZGZYRJLCBULTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O4/c1-12(10-17(25)22-16-9-4-3-8-15(16)20)23-24-19(27)18(26)21-13-6-5-7-14(11-13)28-2/h3-9,11H,10H2,1-2H3,(H,21,26)(H,22,25)(H,24,27).
What are the key properties of N'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide?
N'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide has a molecular weight of 447.29 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide is sourced from PubChem (CID 3682603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).