1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea

C22H25N3O3 — CID 108873240

IUPAC1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c(C)c1
InChIInChI=1S/C22H25N3O3/c1-12-9-13(2)18(14(3)10-12)24-21(28)23-15-7-8-16-17(11-15)20(27)25(19(16)26)22(4,5)6/h7-11H,1-6H3,(H2,23,24,28)
InChIKeyQKFKHJBHGPTVHK-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.65
Rot. Bonds2

About 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea

1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea (PubChem CID 108873240) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea
PubChem CID108873240
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c(C)c1
InChIInChI=1S/C22H25N3O3/c1-12-9-13(2)18(14(3)10-12)24-21(28)23-15-7-8-16-17(11-15)20(27)25(19(16)26)22(4,5)6/h7-11H,1-6H3,(H2,23,24,28)
InChIKeyQKFKHJBHGPTVHK-UHFFFAOYSA-N
XLogP4.65
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea
CID 108873381
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,6-dichlorophenyl)urea
CID 108873432
4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzamide
CID 108873391
1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872315
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea
CID 108873340
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea
CID 108873285
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea
CID 108873345
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea
CID 108873170
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(1H-indazol-6-yl)urea
CID 108873385
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(2-methylphenyl)ethyl]urea
CID 108873482
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methylbutyl)urea
CID 108873443
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea
CID 108873487

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea (CID 108873240) is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c(C)c1.
What is the InChIKey of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is QKFKHJBHGPTVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-12-9-13(2)18(14(3)10-12)24-21(28)23-15-7-8-16-17(11-15)20(27)25(19(16)26)22(4,5)6/h7-11H,1-6H3,(H2,23,24,28).
What are the key properties of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea?
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 379.46 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 108873240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).