1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea

C20H21N3O3 — CID 108872359

IUPAC1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea
SMILESCc1ccccc1CNC(=O)Nc1ccc2c(c1)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C20H21N3O3/c1-12(2)23-18(24)16-9-8-15(10-17(16)19(23)25)22-20(26)21-11-14-7-5-4-6-13(14)3/h4-10,12H,11H2,1-3H3,(H2,21,22,26)
InChIKeyVWRCPKACECLFJG-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.32
Rot. Bonds4

About 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea

1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea (PubChem CID 108872359) 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-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea
PubChem CID108872359
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea
SMILESCc1ccccc1CNC(=O)Nc1ccc2c(c1)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C20H21N3O3/c1-12(2)23-18(24)16-9-8-15(10-17(16)19(23)25)22-20(26)21-11-14-7-5-4-6-13(14)3/h4-10,12H,11H2,1-3H3,(H2,21,22,26)
InChIKeyVWRCPKACECLFJG-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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
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-(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-(4-hydroxy-2-methylphenyl)urea
CID 108872104
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-(2-methylphenyl)ethyl]urea
CID 108873482
N-[4-[(2-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108897103
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-(6-methyl-2-pyridinyl)urea
CID 108872222
1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872315
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea
CID 108872137

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea?
The IUPAC name of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea (CID 108872359) is 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea.
What is the SMILES notation for 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea?
The canonical SMILES for 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea is Cc1ccccc1CNC(=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-methylphenyl)methyl]urea?
The InChIKey is VWRCPKACECLFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12(2)23-18(24)16-9-8-15(10-17(16)19(23)25)22-20(26)21-11-14-7-5-4-6-13(14)3/h4-10,12H,11H2,1-3H3,(H2,21,22,26).
What are the key properties of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea?
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea has a molecular weight of 351.41 g/mol, XLogP of 3.32, 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-methylphenyl)methyl]urea is sourced from PubChem (CID 108872359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).