[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate

C22H28N2O5 — CID 55317601

IUPAC[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCCC1CCCCN1C(=O)C(C)OC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H28N2O5/c1-3-16-9-6-7-13-23(16)20(26)15(2)29-19(25)12-8-14-24-21(27)17-10-4-5-11-18(17)22(24)28/h4-5,10-11,15-16H,3,6-9,12-14H2,1-2H3
InChIKeyAERURRZYPTZTPC-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.79
Rot. Bonds7

About [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate

[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 55317601) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID55317601
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCCC1CCCCN1C(=O)C(C)OC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H28N2O5/c1-3-16-9-6-7-13-23(16)20(26)15(2)29-19(25)12-8-14-24-21(27)17-10-4-5-11-18(17)22(24)28/h4-5,10-11,15-16H,3,6-9,12-14H2,1-2H3
InChIKeyAERURRZYPTZTPC-UHFFFAOYSA-N
XLogP2.79
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-ethylpiperidine-1-carboxamide
CID 108889482
2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 18074489
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 42903801
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 682215
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363165
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 55472679
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734799
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184856
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 42973524
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 42968942
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363053
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-6-phenylpyridine-3-carboxylate
CID 55473349

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 55317601) is [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate is CCC1CCCCN1C(=O)C(C)OC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is AERURRZYPTZTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-3-16-9-6-7-13-23(16)20(26)15(2)29-19(25)12-8-14-24-21(27)17-10-4-5-11-18(17)22(24)28/h4-5,10-11,15-16H,3,6-9,12-14H2,1-2H3.
What are the key properties of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 400.48 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 55317601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).