[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

C26H25N3O5 — CID 2454569

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccccc1
InChIInChI=1S/C26H25N3O5/c27-14-7-15-28(19-8-3-1-4-9-19)23(30)17-34-26(33)18-12-13-21-22(16-18)25(32)29(24(21)31)20-10-5-2-6-11-20/h1,3-4,8-9,12-13,16,20H,2,5-7,10-11,15,17H2
InChIKeyBIDPUCXQUUEVPO-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.72
Rot. Bonds7

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

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2454569) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID2454569
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccccc1
InChIInChI=1S/C26H25N3O5/c27-14-7-15-28(19-8-3-1-4-9-19)23(30)17-34-26(33)18-12-13-21-22(16-18)25(32)29(24(21)31)20-10-5-2-6-11-20/h1,3-4,8-9,12-13,16,20H,2,5-7,10-11,15,17H2
InChIKeyBIDPUCXQUUEVPO-UHFFFAOYSA-N
XLogP3.72
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.72
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-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 16510792
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686977
N-(2-cyanoethyl)-2-cyclohexyl-N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 56572716
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 2639465
[2-(4-methylphenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216638
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509293
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2353432
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 42984399
[2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216414
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 41124307

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (CID 2454569) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is N#CCCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is BIDPUCXQUUEVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c27-14-7-15-28(19-8-3-1-4-9-19)23(30)17-34-26(33)18-12-13-21-22(16-18)25(32)29(24(21)31)20-10-5-2-6-11-20/h1,3-4,8-9,12-13,16,20H,2,5-7,10-11,15,17H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 459.50 g/mol, XLogP of 3.72, 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] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2454569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).