dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate

C22H21N3O7 — CID 108872211

IUPACdimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)C)C3=O)c1
InChIInChI=1S/C22H21N3O7/c1-11(2)25-18(26)14-8-6-13(10-16(14)19(25)27)23-22(30)24-17-9-12(20(28)31-3)5-7-15(17)21(29)32-4/h5-11H,1-4H3,(H2,23,24,30)
InChIKeyMMNSSVVESDBHJB-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.91
Rot. Bonds5

About dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate

dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate (PubChem CID 108872211) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate
PubChem CID108872211
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Namedimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)C)C3=O)c1
InChIInChI=1S/C22H21N3O7/c1-11(2)25-18(26)14-8-6-13(10-16(14)19(25)27)23-22(30)24-17-9-12(20(28)31-3)5-7-15(17)21(29)32-4/h5-11H,1-4H3,(H2,23,24,30)
InChIKeyMMNSSVVESDBHJB-UHFFFAOYSA-N
XLogP2.91
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[(3,4-dimethylphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 46859737
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea
CID 108872274
dimethyl 2-[(4-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108866342
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-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea
CID 108872137
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate (CID 108872211) is dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)C)C3=O)c1.
What is the InChIKey of dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate?
The InChIKey is MMNSSVVESDBHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-11(2)25-18(26)14-8-6-13(10-16(14)19(25)27)23-22(30)24-17-9-12(20(28)31-3)5-7-15(17)21(29)32-4/h5-11H,1-4H3,(H2,23,24,30).
What are the key properties of dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate has a molecular weight of 439.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 108872211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).