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

C20H21N3O3 — CID 108872274

IUPAC1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C20H21N3O3/c1-4-13-7-5-6-8-17(13)22-20(26)21-14-9-10-15-16(11-14)19(25)23(12(2)3)18(15)24/h5-12H,4H2,1-3H3,(H2,21,22,26)
InChIKeyWIIGUUFTXYVHEX-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.90
Rot. Bonds4

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

1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea (PubChem CID 108872274) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea
PubChem CID108872274
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C20H21N3O3/c1-4-13-7-5-6-8-17(13)22-20(26)21-14-9-10-15-16(11-14)19(25)23(12(2)3)18(15)24/h5-12H,4H2,1-3H3,(H2,21,22,26)
InChIKeyWIIGUUFTXYVHEX-UHFFFAOYSA-N
XLogP3.90
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.90
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-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872336
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea
CID 108872359
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-(4-ethoxyphenyl)urea
CID 108872137
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
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
dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108872211
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethylphenyl)-4-methylpentanamide
CID 7067644
2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid
CID 108872110

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea?
The IUPAC name of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea (CID 108872274) is 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea.
What is the SMILES notation for 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea?
The canonical SMILES for 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea is CCc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C(C)C)C2=O.
What is the InChIKey of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea?
The InChIKey is WIIGUUFTXYVHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-4-13-7-5-6-8-17(13)22-20(26)21-14-9-10-15-16(11-14)19(25)23(12(2)3)18(15)24/h5-12H,4H2,1-3H3,(H2,21,22,26).
What are the key properties of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea?
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea has a molecular weight of 351.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea is sourced from PubChem (CID 108872274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).