1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea

C22H19ClN4O5 — CID 136629073

IUPAC1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea
SMILESCc1ccc(NC(=O)N=Cc2cccc3c(O)n(C4CCC(=O)NC4=O)c(O)c23)cc1Cl
InChIInChI=1S/C22H19ClN4O5/c1-11-5-6-13(9-15(11)23)25-22(32)24-10-12-3-2-4-14-18(12)21(31)27(20(14)30)16-7-8-17(28)26-19(16)29/h2-6,9-10,16,30-31H,7-8H2,1H3,(H,25,32)(H,26,28,29)
InChIKeyGNJJVYQVOLGZAX-UHFFFAOYSA-N
MW454.87 g/mol
LogP3.64
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea

1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea (PubChem CID 136629073) has the molecular formula C22H19ClN4O5 and a molecular weight of 454.87 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea
PubChem CID136629073
Molecular FormulaC22H19ClN4O5
Molecular Weight454.87 g/mol
Exact Mass454.10
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea
SMILESCc1ccc(NC(=O)N=Cc2cccc3c(O)n(C4CCC(=O)NC4=O)c(O)c23)cc1Cl
InChIInChI=1S/C22H19ClN4O5/c1-11-5-6-13(9-15(11)23)25-22(32)24-10-12-3-2-4-14-18(12)21(31)27(20(14)30)16-7-8-17(28)26-19(16)29/h2-6,9-10,16,30-31H,7-8H2,1H3,(H,25,32)(H,26,28,29)
InChIKeyGNJJVYQVOLGZAX-UHFFFAOYSA-N
XLogP3.64
TPSA133.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methylphenyl)urea
CID 136627530
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea
CID 136658572
1-(3-chloro-4-methylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]urea
CID 24963670
1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea
CID 86344128
1-(3-chloro-4-methylphenyl)-3-[[3-[1-[(3R)-2,6-dioxopiperidin-3-yl]-2,5-dioxopyrrol-3-yl]oxyphenyl]methyl]urea
CID 167099940
1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
CID 135291349
tert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate
CID 174319063
1-(3-chloro-4-methylphenyl)-3-[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]urea
CID 134608332
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea
CID 146666236
3-[3-(3-chloro-4-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 146628561
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]iminoazetidine-3-carboxamide
CID 155044289

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea (CID 136629073) is 1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea is Cc1ccc(NC(=O)N=Cc2cccc3c(O)n(C4CCC(=O)NC4=O)c(O)c23)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea?
The InChIKey is GNJJVYQVOLGZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5/c1-11-5-6-13(9-15(11)23)25-22(32)24-10-12-3-2-4-14-18(12)21(31)27(20(14)30)16-7-8-17(28)26-19(16)29/h2-6,9-10,16,30-31H,7-8H2,1H3,(H,25,32)(H,26,28,29).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea?
1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea has a molecular weight of 454.87 g/mol, XLogP of 3.64, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea is sourced from PubChem (CID 136629073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).