N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide

C20H21BrN4O4 — CID 126158974

IUPACN'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
SMILESCCNC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C20H21BrN4O4/c1-3-22-19(27)20(28)25-23-11-14-6-4-5-7-17(14)29-12-18(26)24-16-9-8-15(21)10-13(16)2/h4-11H,3,12H2,1-2H3,(H,22,27)(H,24,26)(H,25,28)/b23-11-
InChIKeyGAAOSNVKRNWRQF-KSEXSDGBSA-N
MW461.32 g/mol
LogP2.36
Rot. Bonds7

About N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide

N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide (PubChem CID 126158974) has the molecular formula C20H21BrN4O4 and a molecular weight of 461.32 g/mol. Its IUPAC name is N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
PubChem CID126158974
Molecular FormulaC20H21BrN4O4
Molecular Weight461.32 g/mol
Exact Mass460.07
IUPAC NameN'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
SMILESCCNC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C20H21BrN4O4/c1-3-22-19(27)20(28)25-23-11-14-6-4-5-7-17(14)29-12-18(26)24-16-9-8-15(21)10-13(16)2/h4-11H,3,12H2,1-2H3,(H,22,27)(H,24,26)(H,25,28)/b23-11-
InChIKeyGAAOSNVKRNWRQF-KSEXSDGBSA-N
XLogP2.36
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-ethyloxamide
CID 126181829
N'-[(Z)-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126265613
N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126170704
N'-[(Z)-[2-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126161723
N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126175058
N-(2-ethoxyphenyl)-N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126260646
N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126264576
N'-[(Z)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-ethyloxamide
CID 8990212
N'-[(Z)-[2-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126160931
N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126157864
N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide
CID 126161516
N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide
CID 126274540

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide?
The IUPAC name of N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide (CID 126158974) is N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide.
What is the SMILES notation for N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide?
The canonical SMILES for N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide is CCNC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide?
The InChIKey is GAAOSNVKRNWRQF-KSEXSDGBSA-N. The full InChI is InChI=1S/C20H21BrN4O4/c1-3-22-19(27)20(28)25-23-11-14-6-4-5-7-17(14)29-12-18(26)24-16-9-8-15(21)10-13(16)2/h4-11H,3,12H2,1-2H3,(H,22,27)(H,24,26)(H,25,28)/b23-11-.
What are the key properties of N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide?
N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide has a molecular weight of 461.32 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide is sourced from PubChem (CID 126158974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).