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

C20H21N3O3 — CID 108872082

IUPAC1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea
SMILESCC(C)N1C(=O)c2ccc(NC(=O)NCCc3ccccc3)cc2C1=O
InChIInChI=1S/C20H21N3O3/c1-13(2)23-18(24)16-9-8-15(12-17(16)19(23)25)22-20(26)21-11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,21,22,26)
InChIKeyHEMMGUALGJKIRF-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.06
Rot. Bonds5

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

1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea (PubChem CID 108872082) 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-phenylethyl)urea.

Molecular Properties

Compound Name1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea
PubChem CID108872082
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea
SMILESCC(C)N1C(=O)c2ccc(NC(=O)NCCc3ccccc3)cc2C1=O
InChIInChI=1S/C20H21N3O3/c1-13(2)23-18(24)16-9-8-15(12-17(16)19(23)25)22-20(26)21-11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,21,22,26)
InChIKeyHEMMGUALGJKIRF-UHFFFAOYSA-N
XLogP3.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.06
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-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872101
3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid
CID 108872035
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
CID 108872760
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-(3-ethoxypropyl)urea
CID 108872079
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea
CID 108872274
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea
CID 108873487
2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid
CID 108872110
1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872336
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 108873490
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(3-phenylpropyl)urea
CID 108874248

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea?
The IUPAC name of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea (CID 108872082) is 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea?
The canonical SMILES for 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea is CC(C)N1C(=O)c2ccc(NC(=O)NCCc3ccccc3)cc2C1=O.
What is the InChIKey of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea?
The InChIKey is HEMMGUALGJKIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13(2)23-18(24)16-9-8-15(12-17(16)19(23)25)22-20(26)21-11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea?
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea has a molecular weight of 351.41 g/mol, XLogP of 3.06, 5 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-phenylethyl)urea is sourced from PubChem (CID 108872082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).