N'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide

C26H24BrFN4O5 — CID 126174348

IUPACN'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C26H24BrFN4O5/c1-15-5-4-6-21(16(15)2)31-23(33)14-37-24-20(27)11-17(12-22(24)36-3)13-29-32-26(35)25(34)30-19-9-7-18(28)8-10-19/h4-13H,14H2,1-3H3,(H,30,34)(H,31,33)(H,32,35)/b29-13-
InChIKeyLDMZQLCSEYOFJB-DBFSUHOCSA-N
MW571.40 g/mol
LogP4.32
Rot. Bonds8

About N'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide

N'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (PubChem CID 126174348) has the molecular formula C26H24BrFN4O5 and a molecular weight of 571.40 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
PubChem CID126174348
Molecular FormulaC26H24BrFN4O5
Molecular Weight571.40 g/mol
Exact Mass570.09
IUPAC NameN'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C26H24BrFN4O5/c1-15-5-4-6-21(16(15)2)31-23(33)14-37-24-20(27)11-17(12-22(24)36-3)13-29-32-26(35)25(34)30-19-9-7-18(28)8-10-19/h4-13H,14H2,1-3H3,(H,30,34)(H,31,33)(H,32,35)/b29-13-
InChIKeyLDMZQLCSEYOFJB-DBFSUHOCSA-N
XLogP4.32
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.40
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-methyloxamide
CID 126157083
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126268895
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126169259
N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248504
N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126171649
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126177833
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126173785
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126172551
N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide
CID 126173004
N-(2,6-dimethylphenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126271133
N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 5225959
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126160204

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (CID 126174348) is N'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is COc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1C.
What is the InChIKey of N'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The InChIKey is LDMZQLCSEYOFJB-DBFSUHOCSA-N. The full InChI is InChI=1S/C26H24BrFN4O5/c1-15-5-4-6-21(16(15)2)31-23(33)14-37-24-20(27)11-17(12-22(24)36-3)13-29-32-26(35)25(34)30-19-9-7-18(28)8-10-19/h4-13H,14H2,1-3H3,(H,30,34)(H,31,33)(H,32,35)/b29-13-.
What are the key properties of N'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
N'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide has a molecular weight of 571.40 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is sourced from PubChem (CID 126174348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).