[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

C21H23N3O5 — CID 16510799

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCN(CCC#N)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C21H23N3O5/c1-23(11-5-10-22)18(25)13-29-21(28)14-8-9-16-17(12-14)20(27)24(19(16)26)15-6-3-2-4-7-15/h8-9,12,15H,2-7,11,13H2,1H3
InChIKeyWAHATGAQMHZZSC-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.14
Rot. Bonds6

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 16510799) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID16510799
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCN(CCC#N)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C21H23N3O5/c1-23(11-5-10-22)18(25)13-29-21(28)14-8-9-16-17(12-14)20(27)24(19(16)26)15-6-3-2-4-7-15/h8-9,12,15H,2-7,11,13H2,1H3
InChIKeyWAHATGAQMHZZSC-UHFFFAOYSA-N
XLogP2.14
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (CID 16510799) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is CN(CCC#N)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is WAHATGAQMHZZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-23(11-5-10-22)18(25)13-29-21(28)14-8-9-16-17(12-14)20(27)24(19(16)26)15-6-3-2-4-7-15/h8-9,12,15H,2-7,11,13H2,1H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 16510799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).