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

C22H25BrN4O4 — CID 126163330

IUPACN'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide
SMILESCCCCNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C22H25BrN4O4/c1-3-4-10-24-21(29)22(30)27-25-13-16-6-5-7-18(12-16)31-14-20(28)26-17-8-9-19(23)15(2)11-17/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-13-
InChIKeyHQRZWTHSXUAWEH-MXAYSNPKSA-N
MW489.37 g/mol
LogP3.14
Rot. Bonds9

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

N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide (PubChem CID 126163330) has the molecular formula C22H25BrN4O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide
PubChem CID126163330
Molecular FormulaC22H25BrN4O4
Molecular Weight489.37 g/mol
Exact Mass488.11
IUPAC NameN'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide
SMILESCCCCNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C22H25BrN4O4/c1-3-4-10-24-21(29)22(30)27-25-13-16-6-5-7-18(12-16)31-14-20(28)26-17-8-9-19(23)15(2)11-17/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-13-
InChIKeyHQRZWTHSXUAWEH-MXAYSNPKSA-N
XLogP3.14
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126162735
N-butyl-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126173313
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)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126272330
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126175219
N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126172743
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126157716
N-butyl-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126168640
N'-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126158751
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126274895
N'-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126174676

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide?
The IUPAC name of N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide (CID 126163330) is N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide.
What is the SMILES notation for N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide?
The canonical SMILES for N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide is CCCCNC(=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-butyloxamide?
The InChIKey is HQRZWTHSXUAWEH-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H25BrN4O4/c1-3-4-10-24-21(29)22(30)27-25-13-16-6-5-7-18(12-16)31-14-20(28)26-17-8-9-19(23)15(2)11-17/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-13-.
What are the key properties of N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide?
N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide has a molecular weight of 489.37 g/mol, XLogP of 3.14, 9 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-butyloxamide is sourced from PubChem (CID 126163330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).