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

C19H19N3O3 — CID 108872101

IUPAC1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
SMILESCC(C)N1C(=O)c2ccc(NC(=O)NCc3ccccc3)cc2C1=O
InChIInChI=1S/C19H19N3O3/c1-12(2)22-17(23)15-9-8-14(10-16(15)18(22)24)21-19(25)20-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H2,20,21,25)
InChIKeyWBFJLGVCJGAMBN-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.01
Rot. Bonds4

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

1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea (PubChem CID 108872101) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
PubChem CID108872101
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
SMILESCC(C)N1C(=O)c2ccc(NC(=O)NCc3ccccc3)cc2C1=O
InChIInChI=1S/C19H19N3O3/c1-12(2)22-17(23)15-9-8-14(10-16(15)18(22)24)21-19(25)20-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H2,20,21,25)
InChIKeyWBFJLGVCJGAMBN-UHFFFAOYSA-N
XLogP3.01
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.01
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-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea
CID 108872082
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea
CID 108872359
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-(2-ethylphenyl)urea
CID 108872274
1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872734
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-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea
CID 108872079
1-[(3-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872736
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea
CID 108872137
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
CID 108872760
methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate
CID 108872730

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea?
The IUPAC name of 1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea (CID 108872101) is 1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea.
What is the SMILES notation for 1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea?
The canonical SMILES for 1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea is CC(C)N1C(=O)c2ccc(NC(=O)NCc3ccccc3)cc2C1=O.
What is the InChIKey of 1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea?
The InChIKey is WBFJLGVCJGAMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-12(2)22-17(23)15-9-8-14(10-16(15)18(22)24)21-19(25)20-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea?
1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea has a molecular weight of 337.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea is sourced from PubChem (CID 108872101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).