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

C28H29BrN4O6 — CID 126173785

IUPACN'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Br)c(OCC(=O)Nc3c(C)cc(C)cc3C)c(OC)c2)cc1
InChIInChI=1S/C28H29BrN4O6/c1-16-10-17(2)25(18(3)11-16)32-24(34)15-39-26-22(29)12-19(13-23(26)38-5)14-30-33-28(36)27(35)31-20-6-8-21(37-4)9-7-20/h6-14H,15H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)/b30-14-
InChIKeyIUBXLEAYBZOTGE-CPDSRJINSA-N
MW597.47 g/mol
LogP4.50
Rot. Bonds9

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

N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide (PubChem CID 126173785) has the molecular formula C28H29BrN4O6 and a molecular weight of 597.47 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
PubChem CID126173785
Molecular FormulaC28H29BrN4O6
Molecular Weight597.47 g/mol
Exact Mass596.13
IUPAC NameN'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Br)c(OCC(=O)Nc3c(C)cc(C)cc3C)c(OC)c2)cc1
InChIInChI=1S/C28H29BrN4O6/c1-16-10-17(2)25(18(3)11-16)32-24(34)15-39-26-22(29)12-19(13-23(26)38-5)14-30-33-28(36)27(35)31-20-6-8-21(37-4)9-7-20/h6-14H,15H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)/b30-14-
InChIKeyIUBXLEAYBZOTGE-CPDSRJINSA-N
XLogP4.50
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.47
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methyloxamide
CID 126171747
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126172893
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-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126165761
N-(4-butoxyphenyl)-N'-[(Z)-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126161169
N-(4-methoxyphenyl)-N'-[(Z)-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126278520
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-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126174348
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126383357
N'-[(Z)-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide
CID 126159591
N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 6175009

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-(4-methoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide (CID 126173785) is N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide is COc1ccc(NC(=O)C(=O)N/N=C\c2cc(Br)c(OCC(=O)Nc3c(C)cc(C)cc3C)c(OC)c2)cc1.
What is the InChIKey of N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?
The InChIKey is IUBXLEAYBZOTGE-CPDSRJINSA-N. The full InChI is InChI=1S/C28H29BrN4O6/c1-16-10-17(2)25(18(3)11-16)32-24(34)15-39-26-22(29)12-19(13-23(26)38-5)14-30-33-28(36)27(35)31-20-6-8-21(37-4)9-7-20/h6-14H,15H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)/b30-14-.
What are the key properties of N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide has a molecular weight of 597.47 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-(4-methoxyphenyl)oxamide is sourced from PubChem (CID 126173785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).