1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea

C22H25N3O3 — CID 108872336

IUPAC1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
SMILESCCC(C)c1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C22H25N3O3/c1-5-14(4)16-8-6-7-9-19(16)24-22(28)23-15-10-11-17-18(12-15)21(27)25(13(2)3)20(17)26/h6-14H,5H2,1-4H3,(H2,23,24,28)
InChIKeyYHLWWLJNNXMHCV-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.85
Rot. Bonds5

About 1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea

1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea (PubChem CID 108872336) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea.

Molecular Properties

Compound Name1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
PubChem CID108872336
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
SMILESCCC(C)c1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C22H25N3O3/c1-5-14(4)16-8-6-7-9-19(16)24-22(28)23-15-10-11-17-18(12-15)21(27)25(13(2)3)20(17)26/h6-14H,5H2,1-4H3,(H2,23,24,28)
InChIKeyYHLWWLJNNXMHCV-UHFFFAOYSA-N
XLogP4.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)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

1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea
CID 108872274
N-(2-butan-2-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 78699303
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea
CID 108872137
1-(2-butan-2-ylphenyl)-3-(3-methylphenyl)urea
CID 108888011
1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872101
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea
CID 108872359
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-hydroxy-2-methylphenyl)urea
CID 108872104
1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872147
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea
CID 108872082
1-[2-[(2R)-butan-2-yl]phenyl]-3-(4-ethoxyphenyl)urea
CID 970476
3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid
CID 108872035
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea
CID 108872222

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea?
The IUPAC name of 1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea (CID 108872336) is 1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea.
What is the SMILES notation for 1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea?
The canonical SMILES for 1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea is CCC(C)c1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C(C)C)C2=O.
What is the InChIKey of 1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea?
The InChIKey is YHLWWLJNNXMHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-5-14(4)16-8-6-7-9-19(16)24-22(28)23-15-10-11-17-18(12-15)21(27)25(13(2)3)20(17)26/h6-14H,5H2,1-4H3,(H2,23,24,28).
What are the key properties of 1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea?
1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea has a molecular weight of 379.46 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea is sourced from PubChem (CID 108872336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).