ethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate

C21H24N2O4 — CID 126208090

IUPACethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2Cc3cc(C)c(C)cc3C2)cc1O
InChIInChI=1S/C21H24N2O4/c1-4-27-21(26)18-6-5-17(9-19(18)24)22-20(25)12-23-10-15-7-13(2)14(3)8-16(15)11-23/h5-9,24H,4,10-12H2,1-3H3,(H,22,25)
InChIKeyQTPAJVPOMIKRIS-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.14
Rot. Bonds5

About ethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate

ethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate (PubChem CID 126208090) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate
PubChem CID126208090
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2Cc3cc(C)c(C)cc3C2)cc1O
InChIInChI=1S/C21H24N2O4/c1-4-27-21(26)18-6-5-17(9-19(18)24)22-20(25)12-23-10-15-7-13(2)14(3)8-16(15)11-23/h5-9,24H,4,10-12H2,1-3H3,(H,22,25)
InChIKeyQTPAJVPOMIKRIS-UHFFFAOYSA-N
XLogP3.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate with MolForge

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Related Compounds

ethyl 4-acetamido-2-hydroxybenzoate
CID 11665741
ethyl 2-hydroxy-4-[[2-(4-methylimidazol-1-yl)acetyl]amino]benzoate
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ethyl 4-[[2-(diethylamino)acetyl]amino]-2-hydroxybenzoate;iodomethane
CID 23622666
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536650
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138
2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-(2,5-dimethylphenyl)acetamide
CID 126212920
methyl 2-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]acetate
CID 126202627
ethyl 2,5-dimethyl-1-[2-(4-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 8006583
ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 9257552
methyl 4-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 83300739
ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate
CID 122149816
methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate
CID 8760683

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate?
The IUPAC name of ethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate (CID 126208090) is ethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate?
The canonical SMILES for ethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate is CCOC(=O)c1ccc(NC(=O)CN2Cc3cc(C)c(C)cc3C2)cc1O.
What is the InChIKey of ethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate?
The InChIKey is QTPAJVPOMIKRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-27-21(26)18-6-5-17(9-19(18)24)22-20(25)12-23-10-15-7-13(2)14(3)8-16(15)11-23/h5-9,24H,4,10-12H2,1-3H3,(H,22,25).
What are the key properties of ethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate?
ethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate has a molecular weight of 368.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)acetyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 126208090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).