N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide

C20H21BrN4O4 — CID 126157716

IUPACN'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
SMILESCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C20H21BrN4O4/c1-3-22-19(27)20(28)25-23-11-14-4-7-16(8-5-14)29-12-18(26)24-15-6-9-17(21)13(2)10-15/h4-11H,3,12H2,1-2H3,(H,22,27)(H,24,26)(H,25,28)/b23-11-
InChIKeyGUJREBCSQNXSIY-KSEXSDGBSA-N
MW461.32 g/mol
LogP2.36
Rot. Bonds7

About N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide

N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide (PubChem CID 126157716) has the molecular formula C20H21BrN4O4 and a molecular weight of 461.32 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
PubChem CID126157716
Molecular FormulaC20H21BrN4O4
Molecular Weight461.32 g/mol
Exact Mass460.07
IUPAC NameN'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
SMILESCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C20H21BrN4O4/c1-3-22-19(27)20(28)25-23-11-14-4-7-16(8-5-14)29-12-18(26)24-15-6-9-17(21)13(2)10-15/h4-11H,3,12H2,1-2H3,(H,22,27)(H,24,26)(H,25,28)/b23-11-
InChIKeyGUJREBCSQNXSIY-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)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126175219
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126170370
N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide
CID 126163330
N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126162735
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide
CID 126158206
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126268283
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160178
2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide
CID 19189802
N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126165761
N'-[(E)-(4-ethoxyphenyl)methylideneamino]-N-ethyloxamide
CID 21212730
N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126267432
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126170911

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide?
The IUPAC name of N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide (CID 126157716) is N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide is CCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide?
The InChIKey is GUJREBCSQNXSIY-KSEXSDGBSA-N. The full InChI is InChI=1S/C20H21BrN4O4/c1-3-22-19(27)20(28)25-23-11-14-4-7-16(8-5-14)29-12-18(26)24-15-6-9-17(21)13(2)10-15/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)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide?
N'-[(Z)-[4-[2-(4-bromo-3-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)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide is sourced from PubChem (CID 126157716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).