1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(2,4,6-trichlorophenyl)urea

C21H17Cl3N4O4 — CID 44539130

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(2,4,6-trichlorophenyl)urea
SMILESO=C1CCC(N2Cc3cc(CNC(=O)Nc4c(Cl)cc(Cl)cc4Cl)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H17Cl3N4O4/c22-12-6-14(23)18(15(24)7-12)27-21(32)25-8-10-1-2-13-11(5-10)9-28(20(13)31)16-3-4-17(29)26-19(16)30/h1-2,5-7,16H,3-4,8-9H2,(H2,25,27,32)(H,26,29,30)
InChIKeyPLNAZLLLWBOGRU-UHFFFAOYSA-N
MW495.75 g/mol
LogP3.73
Rot. Bonds4

About 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(2,4,6-trichlorophenyl)urea

1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(2,4,6-trichlorophenyl)urea (PubChem CID 44539130) has the molecular formula C21H17Cl3N4O4 and a molecular weight of 495.75 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(2,4,6-trichlorophenyl)urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(2,4,6-trichlorophenyl)urea
PubChem CID44539130
Molecular FormulaC21H17Cl3N4O4
Molecular Weight495.75 g/mol
Exact Mass494.03
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(2,4,6-trichlorophenyl)urea
SMILESO=C1CCC(N2Cc3cc(CNC(=O)Nc4c(Cl)cc(Cl)cc4Cl)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H17Cl3N4O4/c22-12-6-14(23)18(15(24)7-12)27-21(32)25-8-10-1-2-13-11(5-10)9-28(20(13)31)16-3-4-17(29)26-19(16)30/h1-2,5-7,16H,3-4,8-9H2,(H2,25,27,32)(H,26,29,30)
InChIKeyPLNAZLLLWBOGRU-UHFFFAOYSA-N
XLogP3.73
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.75
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CC-885
CID 24788636
1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 24788696
2-Cyclohexyl-N-(2,6-dichlorophenyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 16020085
1-(2-Chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea
CID 24788375
1-(3-Chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea
CID 24788438
1-(4-Chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]urea
CID 24788439
1-[2-(2,6-dioxo-piperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-ylmethyl]-3-(4-fluoro-phenyl)-urea
CID 44538622
1-(2,6-dichloro-phenyl)-3-[2-(2,6-dioxo-piperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-ylmethyl]-urea
CID 44538728
1-(2-Chloro-phenyl)-3-[2-(2,6-dioxo-piperidin-3-yl)-1-oxo-2,3-dihydro-1h-isoindol-5-ylmethyl]-urea
CID 44538827
1-[2-(2,6-dioxo-piperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-ylmethyl]-3-phenyl-urea
CID 44539325
1-(3-chloro-phenyl)-3-[2-(2,6-dioxo-piperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-ylmethyl]-urea
CID 44539421
1-(3,4-dichloro-phenyl)-3-[2-(2,6-dioxo-piperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-ylmethyl]-urea
CID 44539422

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(2,4,6-trichlorophenyl)urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(2,4,6-trichlorophenyl)urea (CID 44539130) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(2,4,6-trichlorophenyl)urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(2,4,6-trichlorophenyl)urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(2,4,6-trichlorophenyl)urea is O=C1CCC(N2Cc3cc(CNC(=O)Nc4c(Cl)cc(Cl)cc4Cl)ccc3C2=O)C(=O)N1.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(2,4,6-trichlorophenyl)urea?
The InChIKey is PLNAZLLLWBOGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O4/c22-12-6-14(23)18(15(24)7-12)27-21(32)25-8-10-1-2-13-11(5-10)9-28(20(13)31)16-3-4-17(29)26-19(16)30/h1-2,5-7,16H,3-4,8-9H2,(H2,25,27,32)(H,26,29,30).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(2,4,6-trichlorophenyl)urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(2,4,6-trichlorophenyl)urea has a molecular weight of 495.75 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(2,4,6-trichlorophenyl)urea is sourced from PubChem (CID 44539130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).