1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea

C22H21BrN4O4 — CID 91280982

IUPAC1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
SMILESCc1cc(NC(=O)NCc2ccc3c(O)n(C4CCC(=O)NC4=O)cc3c2)ccc1Br
InChIInChI=1S/C22H21BrN4O4/c1-12-8-15(3-5-17(12)23)25-22(31)24-10-13-2-4-16-14(9-13)11-27(21(16)30)18-6-7-19(28)26-20(18)29/h2-5,8-9,11,18,30H,6-7,10H2,1H3,(H2,24,25,31)(H,26,28,29)
InChIKeyDJLYKPSKCYDGCB-UHFFFAOYSA-N
MW485.34 g/mol
LogP3.72
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea

1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea (PubChem CID 91280982) has the molecular formula C22H21BrN4O4 and a molecular weight of 485.34 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
PubChem CID91280982
Molecular FormulaC22H21BrN4O4
Molecular Weight485.34 g/mol
Exact Mass484.07
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
SMILESCc1cc(NC(=O)NCc2ccc3c(O)n(C4CCC(=O)NC4=O)cc3c2)ccc1Br
InChIInChI=1S/C22H21BrN4O4/c1-12-8-15(3-5-17(12)23)25-22(31)24-10-13-2-4-16-14(9-13)11-27(21(16)30)18-6-7-19(28)26-20(18)29/h2-5,8-9,11,18,30H,6-7,10H2,1H3,(H2,24,25,31)(H,26,28,29)
InChIKeyDJLYKPSKCYDGCB-UHFFFAOYSA-N
XLogP3.72
TPSA112.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-naphthalen-2-ylurea
CID 91569002
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea
CID 90776785
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
CID 91391978
2-(4-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]acetamide
CID 91180408
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
CID 91413026
2-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]acetamide
CID 91539022
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-ethylsulfonylbenzamide
CID 90871517
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide
CID 90880536
1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
CID 90712002
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 91101971
1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea
CID 151327500
1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea
CID 123559413

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea (CID 91280982) is 1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea is Cc1cc(NC(=O)NCc2ccc3c(O)n(C4CCC(=O)NC4=O)cc3c2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?
The InChIKey is DJLYKPSKCYDGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O4/c1-12-8-15(3-5-17(12)23)25-22(31)24-10-13-2-4-16-14(9-13)11-27(21(16)30)18-6-7-19(28)26-20(18)29/h2-5,8-9,11,18,30H,6-7,10H2,1H3,(H2,24,25,31)(H,26,28,29).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?
1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea has a molecular weight of 485.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea is sourced from PubChem (CID 91280982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).