[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

C22H19N3O5 — CID 2391654

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](C(=O)OCC(=O)N(CCC#N)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19N3O5/c1-15(25-20(27)17-10-5-6-11-18(17)21(25)28)22(29)30-14-19(26)24(13-7-12-23)16-8-3-2-4-9-16/h2-6,8-11,15H,7,13-14H2,1H3/t15-/m1/s1
InChIKeySVSDYVCBPUZYQA-OAHLLOKOSA-N
MW405.41 g/mol
LogP2.16
Rot. Bonds7

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2391654) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2391654
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](C(=O)OCC(=O)N(CCC#N)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19N3O5/c1-15(25-20(27)17-10-5-6-11-18(17)21(25)28)22(29)30-14-19(26)24(13-7-12-23)16-8-3-2-4-9-16/h2-6,8-11,15H,7,13-14H2,1H3/t15-/m1/s1
InChIKeySVSDYVCBPUZYQA-OAHLLOKOSA-N
XLogP2.16
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8569937
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597192
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597534
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16579559
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
[2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926796
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686977
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51424214
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510878
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
CID 2435467
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928018

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 2391654) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@H](C(=O)OCC(=O)N(CCC#N)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is SVSDYVCBPUZYQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-15(25-20(27)17-10-5-6-11-18(17)21(25)28)22(29)30-14-19(26)24(13-7-12-23)16-8-3-2-4-9-16/h2-6,8-11,15H,7,13-14H2,1H3/t15-/m1/s1.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 405.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2391654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).