[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate

C21H22N2O6 — CID 16611221

IUPAC[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate
SMILESO=C(OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(O)c1
InChIInChI=1S/C21H22N2O6/c24-17-3-1-2-16(11-17)21(26)27-13-20(25)23-8-6-22(7-9-23)12-15-4-5-18-19(10-15)29-14-28-18/h1-5,10-11,24H,6-9,12-14H2
InChIKeyJQYRWHXLCCPFSH-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.62
Rot. Bonds5

About [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate

[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate (PubChem CID 16611221) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate
PubChem CID16611221
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate
SMILESO=C(OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(O)c1
InChIInChI=1S/C21H22N2O6/c24-17-3-1-2-16(11-17)21(26)27-13-20(25)23-8-6-22(7-9-23)12-15-4-5-18-19(10-15)29-14-28-18/h1-5,10-11,24H,6-9,12-14H2
InChIKeyJQYRWHXLCCPFSH-UHFFFAOYSA-N
XLogP1.62
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 23971811
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 7789969
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 16611500
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16575466
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate
CID 17484960
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
CID 39717956
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
CID 2936175
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate?
The IUPAC name of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate (CID 16611221) is [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate is O=C(OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(O)c1.
What is the InChIKey of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate?
The InChIKey is JQYRWHXLCCPFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c24-17-3-1-2-16(11-17)21(26)27-13-20(25)23-8-6-22(7-9-23)12-15-4-5-18-19(10-15)29-14-28-18/h1-5,10-11,24H,6-9,12-14H2.
What are the key properties of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate?
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate has a molecular weight of 398.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate is sourced from PubChem (CID 16611221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).