[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C24H22N2O5 — CID 2599591

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c2C1
InChIInChI=1S/C24H22N2O5/c1-14-6-8-19-17(10-14)23(16-4-2-3-5-18(16)26-19)24(28)29-12-22(27)25-15-7-9-20-21(11-15)31-13-30-20/h2-5,7,9,11,14H,6,8,10,12-13H2,1H3,(H,25,27)/t14-/m1/s1
InChIKeyBEZLXACYJDUEPX-CQSZACIVSA-N
MW418.45 g/mol
LogP3.88
Rot. Bonds4

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 2599591) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID2599591
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c2C1
InChIInChI=1S/C24H22N2O5/c1-14-6-8-19-17(10-14)23(16-4-2-3-5-18(16)26-19)24(28)29-12-22(27)25-15-7-9-20-21(11-15)31-13-30-20/h2-5,7,9,11,14H,6,8,10,12-13H2,1H3,(H,25,27)/t14-/m1/s1
InChIKeyBEZLXACYJDUEPX-CQSZACIVSA-N
XLogP3.88
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate with MolForge

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 16533517
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23881714
[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23857693
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23913791
[2-oxo-2-(quinolin-3-ylamino)ethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23997431
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2428411
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23740560
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2395409
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9139142
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2102887
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4854138
dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 23996487

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 2599591) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c2C1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is BEZLXACYJDUEPX-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-14-6-8-19-17(10-14)23(16-4-2-3-5-18(16)26-19)24(28)29-12-22(27)25-15-7-9-20-21(11-15)31-13-30-20/h2-5,7,9,11,14H,6,8,10,12-13H2,1H3,(H,25,27)/t14-/m1/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 2599591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).