[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

C22H22N2O6 — CID 8510323

IUPAC[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)[C@@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C22H22N2O6/c1-3-24(12-17-6-9-19-20(10-17)29-14-28-19)21(25)13-27-22(26)15(2)30-18-7-4-16(11-23)5-8-18/h4-10,15H,3,12-14H2,1-2H3/t15-/m1/s1
InChIKeyXWUGNQLJXHDKEU-OAHLLOKOSA-N
MW410.43 g/mol
LogP2.65
Rot. Bonds8

About [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 8510323) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID8510323
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)[C@@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C22H22N2O6/c1-3-24(12-17-6-9-19-20(10-17)29-14-28-19)21(25)13-27-22(26)15(2)30-18-7-4-16(11-23)5-8-18/h4-10,15H,3,12-14H2,1-2H3/t15-/m1/s1
InChIKeyXWUGNQLJXHDKEU-OAHLLOKOSA-N
XLogP2.65
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate
CID 42900529
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)-N-methylpropanamide
CID 27863638
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide
CID 7858145
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199745
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8881049
1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate
CID 78766133
[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984059
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methoxybutanamide;hydrochloride
CID 120587229
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008596
2-(1,3-benzodioxol-5-yloxy)-N,N-diethylpropanamide
CID 45147826
2-(4-cyanophenoxy)-N,N-diethylpropanamide
CID 43083146

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (CID 8510323) is [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is CCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)[C@@H](C)Oc1ccc(C#N)cc1.
What is the InChIKey of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is XWUGNQLJXHDKEU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-3-24(12-17-6-9-19-20(10-17)29-14-28-19)21(25)13-27-22(26)15(2)30-18-7-4-16(11-23)5-8-18/h4-10,15H,3,12-14H2,1-2H3/t15-/m1/s1.
What are the key properties of [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 410.43 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8510323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).