N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide

C26H24FIN4O5 — CID 126165941

IUPACN'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)cc(I)c1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C26H24FIN4O5/c1-3-36-22-13-17(14-29-32-26(35)25(34)31-19-9-7-18(27)8-10-19)12-21(28)24(22)37-15-23(33)30-20-6-4-5-16(2)11-20/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-14-
InChIKeyWAOOYLTXOFYQEQ-NUJZUDFISA-N
MW618.40 g/mol
LogP4.24
Rot. Bonds9

About N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide

N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (PubChem CID 126165941) has the molecular formula C26H24FIN4O5 and a molecular weight of 618.40 g/mol. Its IUPAC name is N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
PubChem CID126165941
Molecular FormulaC26H24FIN4O5
Molecular Weight618.40 g/mol
Exact Mass618.08
IUPAC NameN'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)cc(I)c1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C26H24FIN4O5/c1-3-36-22-13-17(14-29-32-26(35)25(34)31-19-9-7-18(27)8-10-19)12-21(28)24(22)37-15-23(33)30-20-6-4-5-16(2)11-20/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-14-
InChIKeyWAOOYLTXOFYQEQ-NUJZUDFISA-N
XLogP4.24
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.40
LogP ≤ 54.24
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126177833
N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126157341
N'-[(Z)-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126270834
N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126161481
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126262323
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126162011
2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide
CID 126209254
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126162208
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126160204
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
CID 126160895
N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126163495
N-(2,3-dichlorophenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126173651

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (CID 126165941) is N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)cc(I)c1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The InChIKey is WAOOYLTXOFYQEQ-NUJZUDFISA-N. The full InChI is InChI=1S/C26H24FIN4O5/c1-3-36-22-13-17(14-29-32-26(35)25(34)31-19-9-7-18(27)8-10-19)12-21(28)24(22)37-15-23(33)30-20-6-4-5-16(2)11-20/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)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide has a molecular weight of 618.40 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is sourced from PubChem (CID 126165941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).