N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide

C22H25BrN4O5 — CID 126171747

IUPACN'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide
SMILESCNC(=O)C(=O)N/N=C\c1cc(Br)c(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1
InChIInChI=1S/C22H25BrN4O5/c1-12-6-13(2)19(14(3)7-12)26-18(28)11-32-20-16(23)8-15(9-17(20)31-5)10-25-27-22(30)21(29)24-4/h6-10H,11H2,1-5H3,(H,24,29)(H,26,28)(H,27,30)/b25-10-
InChIKeyYMDCWNOOOGIGRA-MRUKODCESA-N
MW505.37 g/mol
LogP2.60
Rot. Bonds7

About N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide

N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide (PubChem CID 126171747) has the molecular formula C22H25BrN4O5 and a molecular weight of 505.37 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide
PubChem CID126171747
Molecular FormulaC22H25BrN4O5
Molecular Weight505.37 g/mol
Exact Mass504.10
IUPAC NameN'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide
SMILESCNC(=O)C(=O)N/N=C\c1cc(Br)c(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1
InChIInChI=1S/C22H25BrN4O5/c1-12-6-13(2)19(14(3)7-12)26-18(28)11-32-20-16(23)8-15(9-17(20)31-5)10-25-27-22(30)21(29)24-4/h6-10H,11H2,1-5H3,(H,24,29)(H,26,28)(H,27,30)/b25-10-
InChIKeyYMDCWNOOOGIGRA-MRUKODCESA-N
XLogP2.60
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 52.60
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-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126173785
N'-[(Z)-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide
CID 126159591
N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-methyloxamide
CID 126157083
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126161480
N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126165444
N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126175727
N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 6175009
N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126164981
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-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126172893
N'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126174348
N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126165761

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide?
The IUPAC name of N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide (CID 126171747) is N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide.
What is the SMILES notation for N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide?
The canonical SMILES for N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide is CNC(=O)C(=O)N/N=C\c1cc(Br)c(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1.
What is the InChIKey of N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide?
The InChIKey is YMDCWNOOOGIGRA-MRUKODCESA-N. The full InChI is InChI=1S/C22H25BrN4O5/c1-12-6-13(2)19(14(3)7-12)26-18(28)11-32-20-16(23)8-15(9-17(20)31-5)10-25-27-22(30)21(29)24-4/h6-10H,11H2,1-5H3,(H,24,29)(H,26,28)(H,27,30)/b25-10-.
What are the key properties of N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide?
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide has a molecular weight of 505.37 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide is sourced from PubChem (CID 126171747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).