[2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate

C22H22N2O5 — CID 5085362

IUPAC[2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(C)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3C)cc2C1=O
InChIInChI=1S/C22H22N2O5/c1-4-14(3)24-20(26)16-10-9-15(11-17(16)21(24)27)22(28)29-12-19(25)23-18-8-6-5-7-13(18)2/h5-11,14H,4,12H2,1-3H3,(H,23,25)
InChIKeyLIVSIHFZPRFWDT-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.19
Rot. Bonds6

About [2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate

[2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 5085362) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
PubChem CID5085362
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(C)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3C)cc2C1=O
InChIInChI=1S/C22H22N2O5/c1-4-14(3)24-20(26)16-10-9-15(11-17(16)21(24)27)22(28)29-12-19(25)23-18-8-6-5-7-13(18)2/h5-11,14H,4,12H2,1-3H3,(H,23,25)
InChIKeyLIVSIHFZPRFWDT-UHFFFAOYSA-N
XLogP3.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.19
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-(2-chloroanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4250685
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4053690
[2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 4533167
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-[(2S)-1-oxo-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]propan-2-yl]isoindole-5-carboxylate
CID 99656995
[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 7709302
[2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789874
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593276
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3337021
[2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 7905146
[2-(2-fluoroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187654
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 18085341

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate (CID 5085362) is [2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate is CCC(C)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3C)cc2C1=O.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LIVSIHFZPRFWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-4-14(3)24-20(26)16-10-9-15(11-17(16)21(24)27)22(28)29-12-19(25)23-18-8-6-5-7-13(18)2/h5-11,14H,4,12H2,1-3H3,(H,23,25).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
[2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 5085362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).