2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C20H20N2O4 — CID 17296258

IUPAC2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cccc(N2C(=O)c3ccc(C(=O)OCCN(C)C)cc3C2=O)c1
InChIInChI=1S/C20H20N2O4/c1-13-5-4-6-15(11-13)22-18(23)16-8-7-14(12-17(16)19(22)24)20(25)26-10-9-21(2)3/h4-8,11-12H,9-10H2,1-3H3
InChIKeyLTUMGRODCICSAN-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.51
Rot. Bonds5

About 2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 17296258) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID17296258
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cccc(N2C(=O)c3ccc(C(=O)OCCN(C)C)cc3C2=O)c1
InChIInChI=1S/C20H20N2O4/c1-13-5-4-6-15(11-13)22-18(23)16-8-7-14(12-17(16)19(22)24)20(25)26-10-9-21(2)3/h4-8,11-12H,9-10H2,1-3H3
InChIKeyLTUMGRODCICSAN-UHFFFAOYSA-N
XLogP2.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3406174
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 23963966
(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1309943
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23856741
3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823417
[3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126187160
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23823827
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 827675
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 17296258) is 2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1cccc(N2C(=O)c3ccc(C(=O)OCCN(C)C)cc3C2=O)c1.
What is the InChIKey of 2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LTUMGRODCICSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-5-4-6-15(11-13)22-18(23)16-8-7-14(12-17(16)19(22)24)20(25)26-10-9-21(2)3/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 17296258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).