4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

C18H20N2O5 — CID 69456037

IUPAC4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
SMILESCCc1ccc2c(c1CC)C(=O)N(C1CCC(=O)N(CO)C1=O)C2=O
InChIInChI=1S/C18H20N2O5/c1-3-10-5-6-12-15(11(10)4-2)18(25)20(16(12)23)13-7-8-14(22)19(9-21)17(13)24/h5-6,13,21H,3-4,7-9H2,1-2H3
InChIKeyDVRALFQMEVXJEE-UHFFFAOYSA-N
MW344.37 g/mol
LogP0.87
Rot. Bonds4

About 4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (PubChem CID 69456037) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
PubChem CID69456037
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
SMILESCCc1ccc2c(c1CC)C(=O)N(C1CCC(=O)N(CO)C1=O)C2=O
InChIInChI=1S/C18H20N2O5/c1-3-10-5-6-12-15(11(10)4-2)18(25)20(16(12)23)13-7-8-14(22)19(9-21)17(13)24/h5-6,13,21H,3-4,7-9H2,1-2H3
InChIKeyDVRALFQMEVXJEE-UHFFFAOYSA-N
XLogP0.87
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid
CID 176691657
2-[1-(methoxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 11289629
4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 69458289
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl propanoate
CID 129190490
4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid
CID 160907229
2-[1-(2-ethoxyethyl)-2,6-dioxopiperidin-3-yl]-4-fluoroisoindole-1,3-dione
CID 139529054
2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate
CID 71126340
3-amino-5-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]thieno[3,4-c]pyrrole-4,6-dione
CID 59765248
2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-4-(methylamino)isoindole-1,3-dione;2-(methylamino)acetic acid
CID 69248780
(2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 159539869
2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione
CID 69247749
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-aminoacetate
CID 69249409

Frequently Asked Questions

What is the IUPAC name of 4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (CID 69456037) is 4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is CCc1ccc2c(c1CC)C(=O)N(C1CCC(=O)N(CO)C1=O)C2=O.
What is the InChIKey of 4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The InChIKey is DVRALFQMEVXJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-3-10-5-6-12-15(11(10)4-2)18(25)20(16(12)23)13-7-8-14(22)19(9-21)17(13)24/h5-6,13,21H,3-4,7-9H2,1-2H3.
What are the key properties of 4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione has a molecular weight of 344.37 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 69456037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).