[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

C21H19ClN2O5 — CID 9363349

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19ClN2O5/c1-13-8-9-14(22)11-17(13)23-18(25)12-29-19(26)7-4-10-24-20(27)15-5-2-3-6-16(15)21(24)28/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,23,25)
InChIKeyATYPPRLKTLTUKH-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.21
Rot. Bonds7

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 9363349) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID9363349
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19ClN2O5/c1-13-8-9-14(22)11-17(13)23-18(25)12-29-19(26)7-4-10-24-20(27)15-5-2-3-6-16(15)21(24)28/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,23,25)
InChIKeyATYPPRLKTLTUKH-UHFFFAOYSA-N
XLogP3.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 4843748
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 55375205
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2386377
N-[5-chloro-2-(dimethylamino)phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 78778183
N-(5-acetyl-2-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110604119
N-(2,5-dimethylphenyl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 3354455
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 7795375
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703268
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 35183247
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554656
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 35779683
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16579571

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 9363349) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is Cc1ccc(Cl)cc1NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is ATYPPRLKTLTUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-13-8-9-14(22)11-17(13)23-18(25)12-29-19(26)7-4-10-24-20(27)15-5-2-3-6-16(15)21(24)28/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,23,25).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 414.85 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 9363349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).