1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea

C21H17ClN4O5 — CID 24788439

IUPAC1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea
SMILESO=C1CCC(N2C(=O)c3ccc(CNC(=O)Nc4ccc(Cl)cc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H17ClN4O5/c22-12-2-4-13(5-3-12)24-21(31)23-10-11-1-6-14-15(9-11)20(30)26(19(14)29)16-7-8-17(27)25-18(16)28/h1-6,9,16H,7-8,10H2,(H2,23,24,31)(H,25,27,28)
InChIKeyGACAOIKPNDQHIU-UHFFFAOYSA-N
MW440.84 g/mol
LogP2.06
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea

1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea (PubChem CID 24788439) has the molecular formula C21H17ClN4O5 and a molecular weight of 440.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea
PubChem CID24788439
Molecular FormulaC21H17ClN4O5
Molecular Weight440.84 g/mol
Exact Mass440.09
IUPAC Name1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea
SMILESO=C1CCC(N2C(=O)c3ccc(CNC(=O)Nc4ccc(Cl)cc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H17ClN4O5/c22-12-2-4-13(5-3-12)24-21(31)23-10-11-1-6-14-15(9-11)20(30)26(19(14)29)16-7-8-17(27)25-18(16)28/h1-6,9,16H,7-8,10H2,(H2,23,24,31)(H,25,27,28)
InChIKeyGACAOIKPNDQHIU-UHFFFAOYSA-N
XLogP2.06
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.84
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea (CID 24788439) is 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea is O=C1CCC(N2C(=O)c3ccc(CNC(=O)Nc4ccc(Cl)cc4)cc3C2=O)C(=O)N1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea?
The InChIKey is GACAOIKPNDQHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O5/c22-12-2-4-13(5-3-12)24-21(31)23-10-11-1-6-14-15(9-11)20(30)26(19(14)29)16-7-8-17(27)25-18(16)28/h1-6,9,16H,7-8,10H2,(H2,23,24,31)(H,25,27,28).
What are the key properties of 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea?
1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea has a molecular weight of 440.84 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea is sourced from PubChem (CID 24788439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).