N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide

C21H23BrN4O5 — CID 126158206

IUPACN'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NC)ccc1OCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C21H23BrN4O5/c1-4-30-18-10-14(11-24-26-21(29)20(28)23-3)5-8-17(18)31-12-19(27)25-15-6-7-16(22)13(2)9-15/h5-11H,4,12H2,1-3H3,(H,23,28)(H,25,27)(H,26,29)/b24-11-
InChIKeyICDBOZNXZFDOLW-MYKKPKGFSA-N
MW491.34 g/mol
LogP2.37
Rot. Bonds8

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

N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide (PubChem CID 126158206) has the molecular formula C21H23BrN4O5 and a molecular weight of 491.34 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide
PubChem CID126158206
Molecular FormulaC21H23BrN4O5
Molecular Weight491.34 g/mol
Exact Mass490.09
IUPAC NameN'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NC)ccc1OCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C21H23BrN4O5/c1-4-30-18-10-14(11-24-26-21(29)20(28)23-3)5-8-17(18)31-12-19(27)25-15-6-7-16(22)13(2)9-15/h5-11H,4,12H2,1-3H3,(H,23,28)(H,25,27)(H,26,29)/b24-11-
InChIKeyICDBOZNXZFDOLW-MYKKPKGFSA-N
XLogP2.37
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 52.37
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)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126170370
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126158870
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126170241
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide
CID 126177239
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126257726
N'-[(Z)-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126270834
N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126278758
N-cyclopropyl-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126268690
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126256117
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126172656
N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126265658
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126162011

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide?
The IUPAC name of N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide (CID 126158206) is N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide is CCOc1cc(/C=N\NC(=O)C(=O)NC)ccc1OCC(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide?
The InChIKey is ICDBOZNXZFDOLW-MYKKPKGFSA-N. The full InChI is InChI=1S/C21H23BrN4O5/c1-4-30-18-10-14(11-24-26-21(29)20(28)23-3)5-8-17(18)31-12-19(27)25-15-6-7-16(22)13(2)9-15/h5-11H,4,12H2,1-3H3,(H,23,28)(H,25,27)(H,26,29)/b24-11-.
What are the key properties of N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide?
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide has a molecular weight of 491.34 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide is sourced from PubChem (CID 126158206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).