N-[4-[(2R)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide

C21H24ClN3O4 — CID 7666981

IUPACN-[4-[(2R)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide
SMILESCC[C@@H](C)c1ccc(NC(=O)CO/N=C\C(=O)Nc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C21H24ClN3O4/c1-4-14(2)15-5-8-17(9-6-15)24-21(27)13-29-23-12-20(26)25-18-11-16(22)7-10-19(18)28-3/h5-12,14H,4,13H2,1-3H3,(H,24,27)(H,25,26)/b23-12-/t14-/m1/s1
InChIKeyGMJIBKLCFPFFKY-GKGMIHAQSA-N
MW417.89 g/mol
LogP4.44
Rot. Bonds9

About N-[4-[(2R)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide

N-[4-[(2R)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide (PubChem CID 7666981) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide
PubChem CID7666981
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC NameN-[4-[(2R)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide
SMILESCC[C@@H](C)c1ccc(NC(=O)CO/N=C\C(=O)Nc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C21H24ClN3O4/c1-4-14(2)15-5-8-17(9-6-15)24-21(27)13-29-23-12-20(26)25-18-11-16(22)7-10-19(18)28-3/h5-12,14H,4,13H2,1-3H3,(H,24,27)(H,25,26)/b23-12-/t14-/m1/s1
InChIKeyGMJIBKLCFPFFKY-GKGMIHAQSA-N
XLogP4.44
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2S)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide
CID 7666986
2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxy-N-(4-fluorophenyl)acetamide
CID 7666973
2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide
CID 7666877
2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxy-N-cyclopentylacetamide
CID 7666999
2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7667186
(2Z)-N-(5-chloro-2-methoxyphenyl)-2-phenylmethoxyiminoacetamide
CID 7666843
2-[(Z)-[2-(2,4-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-propan-2-ylphenyl)acetamide
CID 7665428
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 7865772
(2Z)-N-(5-chloro-2-methoxyphenyl)-2-[2-(4-methylphenoxy)ethoxyimino]acetamide
CID 7667218
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2407772
N-(5-chloro-2-methoxyphenyl)-2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetamide
CID 42967676
N-(5-chloro-2-methoxyphenyl)-2-propan-2-yloxyacetamide
CID 47412284

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide (CID 7666981) is N-[4-[(2R)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide is CC[C@@H](C)c1ccc(NC(=O)CO/N=C\C(=O)Nc2cc(Cl)ccc2OC)cc1.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide?
The InChIKey is GMJIBKLCFPFFKY-GKGMIHAQSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-4-14(2)15-5-8-17(9-6-15)24-21(27)13-29-23-12-20(26)25-18-11-16(22)7-10-19(18)28-3/h5-12,14H,4,13H2,1-3H3,(H,24,27)(H,25,26)/b23-12-/t14-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide?
N-[4-[(2R)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide has a molecular weight of 417.89 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]phenyl]-2-[(Z)-[2-(5-chloro-2-methoxyanilino)-2-oxoethylidene]amino]oxyacetamide is sourced from PubChem (CID 7666981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).