3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea

C20H24N4O5 — CID 24895898

IUPAC3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea
SMILESCN(Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)NC(C)(C)C
InChIInChI=1S/C20H24N4O5/c1-20(2,3)22-19(29)23(4)10-11-6-5-7-12-15(11)18(28)24(17(12)27)13-8-9-14(25)21-16(13)26/h5-7,13H,8-10H2,1-4H3,(H,22,29)(H,21,25,26)
InChIKeyAMPYWAVBOOKIHC-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.03
Rot. Bonds3

About 3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea

3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea (PubChem CID 24895898) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea
PubChem CID24895898
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea
SMILESCN(Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)NC(C)(C)C
InChIInChI=1S/C20H24N4O5/c1-20(2,3)22-19(29)23(4)10-11-6-5-7-12-15(11)18(28)24(17(12)27)13-8-9-14(25)21-16(13)26/h5-7,13H,8-10H2,1-4H3,(H,22,29)(H,21,25,26)
InChIKeyAMPYWAVBOOKIHC-UHFFFAOYSA-N
XLogP1.03
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea with MolForge

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Related Compounds

1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-ethyl-1-methylurea
CID 24896343
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 24896340
N-tert-butyl-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 134384711
tert-butyl N-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propyl]-N-methylcarbamate
CID 146598924
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
2-(2,6-dioxopiperidin-3-yl)-4-methyliodanuidylisoindole-1,3-dione
CID 156883025
tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidine-1-carboxylate
CID 162482506
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-naphthalen-1-ylacetamide
CID 58307176
tert-butyl N-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-yl]-N-methylcarbamate
CID 146598676
4-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154670467
2-(2,6-dioxopiperidin-3-yl)-4-[[2-(methylamino)ethyl-(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione
CID 167736761

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea?
The IUPAC name of 3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea (CID 24895898) is 3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea?
The canonical SMILES for 3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea is CN(Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea?
The InChIKey is AMPYWAVBOOKIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-20(2,3)22-19(29)23(4)10-11-6-5-7-12-15(11)18(28)24(17(12)27)13-8-9-14(25)21-16(13)26/h5-7,13H,8-10H2,1-4H3,(H,22,29)(H,21,25,26).
What are the key properties of 3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea?
3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea has a molecular weight of 400.44 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea is sourced from PubChem (CID 24895898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).