1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea

C20H24N4O4 — CID 21040121

IUPAC1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea
SMILESC=C1CCC(N2C(=O)c3cccc(CNC(=O)N(CC)CC)c3C2=O)C(=O)N1
InChIInChI=1S/C20H24N4O4/c1-4-23(5-2)20(28)21-11-13-7-6-8-14-16(13)19(27)24(18(14)26)15-10-9-12(3)22-17(15)25/h6-8,15H,3-5,9-11H2,1-2H3,(H,21,28)(H,22,25)
InChIKeyPLODZUYWDLTQAR-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.63
Rot. Bonds5

About 1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea

1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea (PubChem CID 21040121) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea
PubChem CID21040121
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea
SMILESC=C1CCC(N2C(=O)c3cccc(CNC(=O)N(CC)CC)c3C2=O)C(=O)N1
InChIInChI=1S/C20H24N4O4/c1-4-23(5-2)20(28)21-11-13-7-6-8-14-16(13)19(27)24(18(14)26)15-10-9-12(3)22-17(15)25/h6-8,15H,3-5,9-11H2,1-2H3,(H,21,28)(H,22,25)
InChIKeyPLODZUYWDLTQAR-UHFFFAOYSA-N
XLogP1.63
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-methylidene-2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxoisoindol-4-yl]methylcarbamic acid
CID 89387907
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135
3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal
CID 145256106
4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 145202026
3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
CID 58307221
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-ethyl-1-methylurea
CID 24896343
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-naphthalen-1-ylacetamide
CID 58307176
[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]-2-oxoethyl] acetate
CID 10134793
2-(4-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]acetamide
CID 58827269
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 58827322
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-4-(hydroxymethyl)benzamide
CID 71213468
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-4-hydrazinylbenzamide
CID 169042129

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea?
The IUPAC name of 1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea (CID 21040121) is 1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea?
The canonical SMILES for 1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea is C=C1CCC(N2C(=O)c3cccc(CNC(=O)N(CC)CC)c3C2=O)C(=O)N1.
What is the InChIKey of 1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea?
The InChIKey is PLODZUYWDLTQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-4-23(5-2)20(28)21-11-13-7-6-8-14-16(13)19(27)24(18(14)26)15-10-9-12(3)22-17(15)25/h6-8,15H,3-5,9-11H2,1-2H3,(H,21,28)(H,22,25).
What are the key properties of 1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea?
1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea has a molecular weight of 384.44 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea is sourced from PubChem (CID 21040121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).