1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea

C20H20ClN3O3 — CID 108872315

IUPAC1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
SMILESCc1cc(C)c(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)C)C3=O)c(Cl)c1
InChIInChI=1S/C20H20ClN3O3/c1-10(2)24-18(25)14-6-5-13(9-15(14)19(24)26)22-20(27)23-17-12(4)7-11(3)8-16(17)21/h5-10H,1-4H3,(H2,22,23,27)
InChIKeyVIEXSPFGDCDSTJ-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.61
Rot. Bonds3

About 1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea

1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea (PubChem CID 108872315) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
PubChem CID108872315
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
SMILESCc1cc(C)c(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)C)C3=O)c(Cl)c1
InChIInChI=1S/C20H20ClN3O3/c1-10(2)24-18(25)14-6-5-13(9-15(14)19(24)26)22-20(27)23-17-12(4)7-11(3)8-16(17)21/h5-10H,1-4H3,(H2,22,23,27)
InChIKeyVIEXSPFGDCDSTJ-UHFFFAOYSA-N
XLogP4.61
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.61
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-(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-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea
CID 108873240
1-(2-chloro-4,6-dimethylphenyl)-3-(3-methylphenyl)urea
CID 108888004
1-(2-chloro-4,6-dimethylphenyl)-3-phenylurea
CID 731680
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea
CID 108872274
1-(2-chloro-4,6-dimethylphenyl)-3-(3-hydroxyphenyl)urea
CID 108895874
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea
CID 108872222
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-[(2-methylphenyl)methyl]urea
CID 108872359
2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid
CID 108872110
3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid
CID 108872035

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea?
The IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea (CID 108872315) is 1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea.
What is the SMILES notation for 1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea?
The canonical SMILES for 1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea is Cc1cc(C)c(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)C)C3=O)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea?
The InChIKey is VIEXSPFGDCDSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-10(2)24-18(25)14-6-5-13(9-15(14)19(24)26)22-20(27)23-17-12(4)7-11(3)8-16(17)21/h5-10H,1-4H3,(H2,22,23,27).
What are the key properties of 1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea?
1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea has a molecular weight of 385.85 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea is sourced from PubChem (CID 108872315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).