1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea

C20H21N3O4 — CID 108872137

IUPAC1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)C)C3=O)cc1
InChIInChI=1S/C20H21N3O4/c1-4-27-15-8-5-13(6-9-15)21-20(26)22-14-7-10-16-17(11-14)19(25)23(12(2)3)18(16)24/h5-12H,4H2,1-3H3,(H2,21,22,26)
InChIKeyFGPXICMPEQEFFB-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.73
Rot. Bonds5

About 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea

1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea (PubChem CID 108872137) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea
PubChem CID108872137
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)C)C3=O)cc1
InChIInChI=1S/C20H21N3O4/c1-4-27-15-8-5-13(6-9-15)21-20(26)22-14-7-10-16-17(11-14)19(25)23(12(2)3)18(16)24/h5-12H,4H2,1-3H3,(H2,21,22,26)
InChIKeyFGPXICMPEQEFFB-UHFFFAOYSA-N
XLogP3.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethylphenyl)urea
CID 108872274
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-hydroxy-2-methylphenyl)urea
CID 108872104
1-cyclohexyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872072
1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872101
2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid
CID 108872110
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-(6-methyl-2-pyridinyl)urea
CID 108872222
1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872147
1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872315
dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108872211
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(1H-indazol-6-yl)urea
CID 108872270
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea
CID 108872359

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea (CID 108872137) is 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)C)C3=O)cc1.
What is the InChIKey of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea?
The InChIKey is FGPXICMPEQEFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-4-27-15-8-5-13(6-9-15)21-20(26)22-14-7-10-16-17(11-14)19(25)23(12(2)3)18(16)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-(4-ethoxyphenyl)urea?
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea has a molecular weight of 367.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 108872137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).