1-(2-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

C21H19ClN4O4 — CID 44538827

IUPAC1-(2-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESO=C1CCC(N2Cc3cc(CNC(=O)Nc4ccccc4Cl)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H19ClN4O4/c22-15-3-1-2-4-16(15)24-21(30)23-10-12-5-6-14-13(9-12)11-26(20(14)29)17-7-8-18(27)25-19(17)28/h1-6,9,17H,7-8,10-11H2,(H2,23,24,30)(H,25,27,28)
InChIKeyXLLJOANDXFNPPG-UHFFFAOYSA-N
MW426.86 g/mol
LogP2.42
Rot. Bonds4

About 1-(2-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

1-(2-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (PubChem CID 44538827) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
PubChem CID44538827
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name1-(2-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESO=C1CCC(N2Cc3cc(CNC(=O)Nc4ccccc4Cl)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H19ClN4O4/c22-15-3-1-2-4-16(15)24-21(30)23-10-12-5-6-14-13(9-12)11-26(20(14)29)17-7-8-18(27)25-19(17)28/h1-6,9,17H,7-8,10-11H2,(H2,23,24,30)(H,25,27,28)
InChIKeyXLLJOANDXFNPPG-UHFFFAOYSA-N
XLogP2.42
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (CID 44538827) is 1-(2-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is O=C1CCC(N2Cc3cc(CNC(=O)Nc4ccccc4Cl)ccc3C2=O)C(=O)N1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The InChIKey is XLLJOANDXFNPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c22-15-3-1-2-4-16(15)24-21(30)23-10-12-5-6-14-13(9-12)11-26(20(14)29)17-7-8-18(27)25-19(17)28/h1-6,9,17H,7-8,10-11H2,(H2,23,24,30)(H,25,27,28).
What are the key properties of 1-(2-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
1-(2-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea has a molecular weight of 426.86 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 44538827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).