1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea

C22H22N6O4 — CID 151327500

IUPAC1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea
SMILESCc1ccc(NC(=O)NCc2ccc3c(=O)n(C4CCC(=O)NC4=O)nnc3c2)cc1C
InChIInChI=1S/C22H22N6O4/c1-12-3-5-15(9-13(12)2)24-22(32)23-11-14-4-6-16-17(10-14)26-27-28(21(16)31)18-7-8-19(29)25-20(18)30/h3-6,9-10,18H,7-8,11H2,1-2H3,(H2,23,24,32)(H,25,29,30)
InChIKeyOHTFKIZXLQPKNM-UHFFFAOYSA-N
MW434.46 g/mol
LogP1.71
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea

1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea (PubChem CID 151327500) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea
PubChem CID151327500
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea
SMILESCc1ccc(NC(=O)NCc2ccc3c(=O)n(C4CCC(=O)NC4=O)nnc3c2)cc1C
InChIInChI=1S/C22H22N6O4/c1-12-3-5-15(9-13(12)2)24-22(32)23-11-14-4-6-16-17(10-14)26-27-28(21(16)31)18-7-8-19(29)25-20(18)30/h3-6,9-10,18H,7-8,11H2,1-2H3,(H2,23,24,32)(H,25,29,30)
InChIKeyOHTFKIZXLQPKNM-UHFFFAOYSA-N
XLogP1.71
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea
CID 86344128
1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
CID 91280982
CID 174168195
CID 174168195
1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)urea
CID 151519054
1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 134204631
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
3-[6-(tert-butylamino)-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
CID 162504232
3-(6-tert-butyl-4-oxo-1,2,3-benzotriazin-3-yl)piperidine-2,6-dione
CID 162504276
1-(3-chloro-4-methylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]methyl]urea
CID 164563310
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea
CID 90776785
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-naphthalen-2-ylurea
CID 91569002
[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate
CID 46198553

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea (CID 151327500) is 1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea is Cc1ccc(NC(=O)NCc2ccc3c(=O)n(C4CCC(=O)NC4=O)nnc3c2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea?
The InChIKey is OHTFKIZXLQPKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-12-3-5-15(9-13(12)2)24-22(32)23-11-14-4-6-16-17(10-14)26-27-28(21(16)31)18-7-8-19(29)25-20(18)30/h3-6,9-10,18H,7-8,11H2,1-2H3,(H2,23,24,32)(H,25,29,30).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea?
1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea has a molecular weight of 434.46 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea is sourced from PubChem (CID 151327500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).