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

C22H21ClN2O5 — CID 4053690

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(C)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3C)cc2C1=O
InChIInChI=1S/C22H21ClN2O5/c1-4-12(2)25-20(27)15-9-8-14(10-16(15)21(25)28)22(29)30-11-19(26)24-18-7-5-6-17(23)13(18)3/h5-10,12H,4,11H2,1-3H3,(H,24,26)
InChIKeyBPKMJEWZGKZZSD-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.84
Rot. Bonds6

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

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4053690) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
PubChem CID4053690
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(C)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3C)cc2C1=O
InChIInChI=1S/C22H21ClN2O5/c1-4-12(2)25-20(27)15-9-8-14(10-16(15)21(25)28)22(29)30-11-19(26)24-18-7-5-6-17(23)13(18)3/h5-10,12H,4,11H2,1-3H3,(H,24,26)
InChIKeyBPKMJEWZGKZZSD-UHFFFAOYSA-N
XLogP3.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4250685
[2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 5085362
[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 7709302
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855818
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202
[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-(3-chloro-2-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 725041
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 725032
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626180
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 99656936
[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
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 99656935

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate (CID 4053690) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate is CCC(C)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3C)cc2C1=O.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is BPKMJEWZGKZZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-4-12(2)25-20(27)15-9-8-14(10-16(15)21(25)28)22(29)30-11-19(26)24-18-7-5-6-17(23)13(18)3/h5-10,12H,4,11H2,1-3H3,(H,24,26).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 428.87 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4053690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).