N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide

C26H24BrFN4O5 — CID 126166409

IUPACN'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2F)ccc1OCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C26H24BrFN4O5/c1-3-36-23-13-17(14-29-32-26(35)25(34)31-21-7-5-4-6-19(21)28)8-11-22(23)37-15-24(33)30-20-10-9-18(27)12-16(20)2/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-14-
InChIKeySRAVFKIUIFOOKI-NUJZUDFISA-N
MW571.40 g/mol
LogP4.40
Rot. Bonds9

About N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide

N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide (PubChem CID 126166409) has the molecular formula C26H24BrFN4O5 and a molecular weight of 571.40 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
PubChem CID126166409
Molecular FormulaC26H24BrFN4O5
Molecular Weight571.40 g/mol
Exact Mass570.09
IUPAC NameN'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2F)ccc1OCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C26H24BrFN4O5/c1-3-36-23-13-17(14-29-32-26(35)25(34)31-21-7-5-4-6-19(21)28)8-11-22(23)37-15-24(33)30-20-10-9-18(27)12-16(20)2/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-14-
InChIKeySRAVFKIUIFOOKI-NUJZUDFISA-N
XLogP4.40
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.40
LogP ≤ 54.40
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)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126158870
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126258311
N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126161848
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126165010
N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126181791
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126172656
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126179827
N'-[(E)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 19658323
N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126169567
N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126177263
N'-[(Z)-[4-[2-(2-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126262196
N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 5137778

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide?
The IUPAC name of N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide (CID 126166409) is N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2F)ccc1OCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide?
The InChIKey is SRAVFKIUIFOOKI-NUJZUDFISA-N. The full InChI is InChI=1S/C26H24BrFN4O5/c1-3-36-23-13-17(14-29-32-26(35)25(34)31-21-7-5-4-6-19(21)28)8-11-22(23)37-15-24(33)30-20-10-9-18(27)12-16(20)2/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-14-.
What are the key properties of N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide?
N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide has a molecular weight of 571.40 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide is sourced from PubChem (CID 126166409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).