1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea

C22H20N4O6 — CID 58827288

About 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea

1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea (PubChem CID 58827288) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea
• PubChem CID: 58827288
• Molecular Formula: C22H20N4O6
• Molecular Weight: 436.42 g/mol
• Exact Mass: 436.14
• IUPAC Name: 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea
• SMILES: O=C1CCC(N2C(=O)c3cccc(CNC(=O)Nc4cccc(CO)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C22H20N4O6/c27-11-12-3-1-5-14(9-12)24-22(32)23-10-13-4-2-6-15-18(13)21(31)26(20(15)30)16-7-8-17(28)25-19(16)29/h1-6,9,16,27H,7-8,10-11H2,(H2,23,24,32)(H,25,28,29)
• InChIKey: WZARHCHFARMDEF-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.42
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea?

The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea (CID 58827288) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea.

What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea?

The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea is O=C1CCC(N2C(=O)c3cccc(CNC(=O)Nc4cccc(CO)c4)c3C2=O)C(=O)N1.

What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea?

The InChIKey is WZARHCHFARMDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6/c27-11-12-3-1-5-14(9-12)24-22(32)23-10-13-4-2-6-15-18(13)21(31)26(20(15)30)16-7-8-17(28)25-19(16)29/h1-6,9,16,27H,7-8,10-11H2,(H2,23,24,32)(H,25,28,29).

What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea?

1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea has a molecular weight of 436.42 g/mol, XLogP of 0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 58827288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).