ethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate

C21H27N3O6 — CID 170173295

IUPACethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
SMILESCCCCON(Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C(=O)OCC
InChIInChI=1S/C21H27N3O6/c1-3-5-10-30-24(21(28)29-4-2)12-14-6-7-15-13-23(20(27)16(15)11-14)17-8-9-18(25)22-19(17)26/h6-7,11,17H,3-5,8-10,12-13H2,1-2H3,(H,22,25,26)
InChIKeyVZCNKRRQNQCKBB-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.14
Rot. Bonds8

About ethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate

ethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate (PubChem CID 170173295) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is ethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
PubChem CID170173295
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Nameethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
SMILESCCCCON(Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C(=O)OCC
InChIInChI=1S/C21H27N3O6/c1-3-5-10-30-24(21(28)29-4-2)12-14-6-7-15-13-23(20(27)16(15)11-14)17-8-9-18(25)22-19(17)26/h6-7,11,17H,3-5,8-10,12-13H2,1-2H3,(H,22,25,26)
InChIKeyVZCNKRRQNQCKBB-UHFFFAOYSA-N
XLogP2.14
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate with MolForge

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Related Compounds

3-[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717842
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674
3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739807
3-[5-[[3-aminopropyl(ethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737014
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[[azetidin-3-yl(cyclopropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716963
3-[5-[[2,3-dihydro-1H-pyrrol-4-ylmethyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735955
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(4-methylphenyl)carbamate
CID 164584202
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(3,5-dimethylphenyl)carbamate
CID 164584178
3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717413
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-iodoiodanuidylcarbamate
CID 166074298

Frequently Asked Questions

What is the IUPAC name of ethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
The IUPAC name of ethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate (CID 170173295) is ethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
The canonical SMILES for ethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate is CCCCON(Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C(=O)OCC.
What is the InChIKey of ethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
The InChIKey is VZCNKRRQNQCKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-3-5-10-30-24(21(28)29-4-2)12-14-6-7-15-13-23(20(27)16(15)11-14)17-8-9-18(25)22-19(17)26/h6-7,11,17H,3-5,8-10,12-13H2,1-2H3,(H,22,25,26).
What are the key properties of ethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
ethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate has a molecular weight of 417.46 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate is sourced from PubChem (CID 170173295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).