[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

C21H25N3O5 — CID 8885818

IUPAC[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)C(C)(C)C#N)cc2C1=O
InChIInChI=1S/C21H25N3O5/c1-13(2)8-9-24-18(26)15-7-6-14(10-16(15)19(24)27)20(28)29-11-17(25)23(5)21(3,4)12-22/h6-7,10,13H,8-9,11H2,1-5H3
InChIKeyXZJLFCXGCGTGLZ-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.25
Rot. Bonds7

About [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 8885818) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID8885818
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)C(C)(C)C#N)cc2C1=O
InChIInChI=1S/C21H25N3O5/c1-13(2)8-9-24-18(26)15-7-6-14(10-16(15)19(24)27)20(28)29-11-17(25)23(5)21(3,4)12-22/h6-7,10,13H,8-9,11H2,1-5H3
InChIKeyXZJLFCXGCGTGLZ-UHFFFAOYSA-N
XLogP2.25
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.25
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-[benzyl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590297
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2425007
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590344
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590353
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187624
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 4843728
[2-(2-fluoroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187654
(3,4-dichlorophenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 4306155
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590307
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 3393312
pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 42577255
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 3592972

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (CID 8885818) is [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)C(C)(C)C#N)cc2C1=O.
What is the InChIKey of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is XZJLFCXGCGTGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-13(2)8-9-24-18(26)15-7-6-14(10-16(15)19(24)27)20(28)29-11-17(25)23(5)21(3,4)12-22/h6-7,10,13H,8-9,11H2,1-5H3.
What are the key properties of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 8885818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).