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

C23H27N3O3 — CID 108873381

IUPAC1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)cc1
InChIInChI=1S/C23H27N3O3/c1-22(2,3)14-7-9-15(10-8-14)24-21(29)25-16-11-12-17-18(13-16)20(28)26(19(17)27)23(4,5)6/h7-13H,1-6H3,(H2,24,25,29)
InChIKeyLQIXQOQTHVIJRT-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.02
Rot. Bonds2

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

1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea (PubChem CID 108873381) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea
PubChem CID108873381
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)cc1
InChIInChI=1S/C23H27N3O3/c1-22(2,3)14-7-9-15(10-8-14)24-21(29)25-16-11-12-17-18(13-16)20(28)26(19(17)27)23(4,5)6/h7-13H,1-6H3,(H2,24,25,29)
InChIKeyLQIXQOQTHVIJRT-UHFFFAOYSA-N
XLogP5.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzamide
CID 108873391
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea
CID 108873240
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-(2,6-dichlorophenyl)urea
CID 108873432
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-pyridin-3-ylurea
CID 108873340
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(1H-indazol-6-yl)urea
CID 108873385
2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 142023517
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-(3-methylbutyl)urea
CID 108873443
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea
CID 108873409
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(2-methylphenyl)ethyl]urea
CID 108873482

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea (CID 108873381) is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)cc1.
What is the InChIKey of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea?
The InChIKey is LQIXQOQTHVIJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-22(2,3)14-7-9-15(10-8-14)24-21(29)25-16-11-12-17-18(13-16)20(28)26(19(17)27)23(4,5)6/h7-13H,1-6H3,(H2,24,25,29).
What are the key properties of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea?
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea has a molecular weight of 393.49 g/mol, XLogP of 5.02, 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-(4-tert-butylphenyl)urea is sourced from PubChem (CID 108873381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).