N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide

C28H29BrN4O6 — CID 126177263

IUPACN'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
SMILESCCOc1ccccc1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2c(C)cc(Br)cc2C)c(OC)c1
InChIInChI=1S/C28H29BrN4O6/c1-5-38-22-9-7-6-8-21(22)31-27(35)28(36)33-30-15-19-10-11-23(24(14-19)37-4)39-16-25(34)32-26-17(2)12-20(29)13-18(26)3/h6-15H,5,16H2,1-4H3,(H,31,35)(H,32,34)(H,33,36)/b30-15-
InChIKeyXUBVFXSFNBLFIO-MNDYBZJGSA-N
MW597.47 g/mol
LogP4.58
Rot. Bonds10

About N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide

N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide (PubChem CID 126177263) has the molecular formula C28H29BrN4O6 and a molecular weight of 597.47 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
PubChem CID126177263
Molecular FormulaC28H29BrN4O6
Molecular Weight597.47 g/mol
Exact Mass596.13
IUPAC NameN'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
SMILESCCOc1ccccc1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2c(C)cc(Br)cc2C)c(OC)c1
InChIInChI=1S/C28H29BrN4O6/c1-5-38-22-9-7-6-8-21(22)31-27(35)28(36)33-30-15-19-10-11-23(24(14-19)37-4)39-16-25(34)32-26-17(2)12-20(29)13-18(26)3/h6-15H,5,16H2,1-4H3,(H,31,35)(H,32,34)(H,33,36)/b30-15-
InChIKeyXUBVFXSFNBLFIO-MNDYBZJGSA-N
XLogP4.58
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.47
LogP ≤ 54.58
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)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 126170578
N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126159676
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126256117
N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126166409
N'-[(Z)-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide
CID 126159591
N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126181791
N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126162622
N-(2-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 135554201
2-(2-bromophenoxy)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19189983
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126158302
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126172656
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126169259

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide (CID 126177263) is N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide is CCOc1ccccc1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2c(C)cc(Br)cc2C)c(OC)c1.
What is the InChIKey of N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?
The InChIKey is XUBVFXSFNBLFIO-MNDYBZJGSA-N. The full InChI is InChI=1S/C28H29BrN4O6/c1-5-38-22-9-7-6-8-21(22)31-27(35)28(36)33-30-15-19-10-11-23(24(14-19)37-4)39-16-25(34)32-26-17(2)12-20(29)13-18(26)3/h6-15H,5,16H2,1-4H3,(H,31,35)(H,32,34)(H,33,36)/b30-15-.
What are the key properties of N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?
N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide has a molecular weight of 597.47 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide is sourced from PubChem (CID 126177263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).