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

C21H21BrN4O4 — CID 126162735

IUPACN'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C21H21BrN4O4/c1-3-9-23-20(28)21(29)26-24-12-15-5-4-6-17(11-15)30-13-19(27)25-16-7-8-18(22)14(2)10-16/h3-8,10-12H,1,9,13H2,2H3,(H,23,28)(H,25,27)(H,26,29)/b24-12-
InChIKeyNUQYHFFDSZZHNG-MSXFZWOLSA-N
MW473.33 g/mol
LogP2.53
Rot. Bonds8

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

N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide (PubChem CID 126162735) has the molecular formula C21H21BrN4O4 and a molecular weight of 473.33 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
PubChem CID126162735
Molecular FormulaC21H21BrN4O4
Molecular Weight473.33 g/mol
Exact Mass472.07
IUPAC NameN'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C21H21BrN4O4/c1-3-9-23-20(28)21(29)26-24-12-15-5-4-6-17(11-15)30-13-19(27)25-16-7-8-18(22)14(2)10-16/h3-8,10-12H,1,9,13H2,2H3,(H,23,28)(H,25,27)(H,26,29)/b24-12-
InChIKeyNUQYHFFDSZZHNG-MSXFZWOLSA-N
XLogP2.53
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 52.53
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide
CID 126163330
N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126178288
N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126272330
N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 126158795
N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126169306
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126157716
N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126169649
N'-[[3-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 4536785
N'-[(Z)-[3-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126257327
N'-[(3-methoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 2244283
2-bromo-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126022248
N'-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 126173063

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide?
The IUPAC name of N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide (CID 126162735) is N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide.
What is the SMILES notation for N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide?
The canonical SMILES for N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide is C=CCNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccc(Br)c(C)c2)c1.
What is the InChIKey of N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide?
The InChIKey is NUQYHFFDSZZHNG-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H21BrN4O4/c1-3-9-23-20(28)21(29)26-24-12-15-5-4-6-17(11-15)30-13-19(27)25-16-7-8-18(22)14(2)10-16/h3-8,10-12H,1,9,13H2,2H3,(H,23,28)(H,25,27)(H,26,29)/b24-12-.
What are the key properties of N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide?
N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide has a molecular weight of 473.33 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide is sourced from PubChem (CID 126162735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).