N'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide

C15H19BrN4O4 — CID 46501572

IUPACN'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide
SMILESCOCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccccc1Br
InChIInChI=1S/C15H19BrN4O4/c1-10(19-20-15(23)14(22)17-7-8-24-2)9-13(21)18-12-6-4-3-5-11(12)16/h3-6H,7-9H2,1-2H3,(H,17,22)(H,18,21)(H,20,23)/b19-10+
InChIKeyXVCQMLRKRUXOMZ-VXLYETTFSA-N
MW399.25 g/mol
LogP1.03
Rot. Bonds7

About N'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide

N'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide (PubChem CID 46501572) has the molecular formula C15H19BrN4O4 and a molecular weight of 399.25 g/mol. Its IUPAC name is N'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide
PubChem CID46501572
Molecular FormulaC15H19BrN4O4
Molecular Weight399.25 g/mol
Exact Mass398.06
IUPAC NameN'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide
SMILESCOCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccccc1Br
InChIInChI=1S/C15H19BrN4O4/c1-10(19-20-15(23)14(22)17-7-8-24-2)9-13(21)18-12-6-4-3-5-11(12)16/h3-6H,7-9H2,1-2H3,(H,17,22)(H,18,21)(H,20,23)/b19-10+
InChIKeyXVCQMLRKRUXOMZ-VXLYETTFSA-N
XLogP1.03
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[(Z)-[4-(5-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide
CID 6183371
N'-[[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methoxyphenyl)oxamide
CID 3682603
N-(2-methoxyethyl)-N'-[(E)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 46501561
2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyethyl)acetamide
CID 17436271
N-(2-bromophenyl)-3-[(2,2-diphenylacetyl)hydrazinylidene]butanamide
CID 3129952
3-N-(2-bromophenyl)-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 109052632
N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-phenyloxamide
CID 6259574
N'-(2-bromophenyl)-N-[2-(2-hydroxyethoxy)ethyl]oxamide
CID 108524350
N-(2-ethylphenyl)-3-[(2-methoxyacetyl)hydrazinylidene]butanamide
CID 542528
N-(2-methoxyethyl)-N'-(2-methoxyphenyl)oxamide
CID 2250932
N-(2-bromophenyl)-N'-[(Z)-3-methylbutan-2-ylideneamino]propanediamide
CID 92652581
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'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide?
The IUPAC name of N'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide (CID 46501572) is N'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide.
What is the SMILES notation for N'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide?
The canonical SMILES for N'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide is COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccccc1Br.
What is the InChIKey of N'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide?
The InChIKey is XVCQMLRKRUXOMZ-VXLYETTFSA-N. The full InChI is InChI=1S/C15H19BrN4O4/c1-10(19-20-15(23)14(22)17-7-8-24-2)9-13(21)18-12-6-4-3-5-11(12)16/h3-6H,7-9H2,1-2H3,(H,17,22)(H,18,21)(H,20,23)/b19-10+.
What are the key properties of N'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide?
N'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide has a molecular weight of 399.25 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-(2-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide is sourced from PubChem (CID 46501572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).