[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C23H19N3O5 — CID 2686977

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2C1=O
InChIInChI=1S/C23H19N3O5/c1-2-12-26-21(28)18-10-9-16(14-19(18)22(26)29)23(30)31-15-20(27)25(13-6-11-24)17-7-4-3-5-8-17/h2-5,7-10,14H,1,6,12-13,15H2
InChIKeyNBZYICYORMZXFB-UHFFFAOYSA-N
MW417.42 g/mol
LogP2.57
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 2686977) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID2686977
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2C1=O
InChIInChI=1S/C23H19N3O5/c1-2-12-26-21(28)18-10-9-16(14-19(18)22(26)29)23(30)31-15-20(27)25(13-6-11-24)17-7-4-3-5-8-17/h2-5,7-10,14H,1,6,12-13,15H2
InChIKeyNBZYICYORMZXFB-UHFFFAOYSA-N
XLogP2.57
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 2454569
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2639449
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55448411
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 55309215
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2353432
[(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738610
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738681
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 16510792
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612560
[2-(2-methoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510643

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 2686977) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2C1=O.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is NBZYICYORMZXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-2-12-26-21(28)18-10-9-16(14-19(18)22(26)29)23(30)31-15-20(27)25(13-6-11-24)17-7-4-3-5-8-17/h2-5,7-10,14H,1,6,12-13,15H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 417.42 g/mol, XLogP of 2.57, 8 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] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 2686977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).