[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate

C21H23N3O5 — CID 38349515

IUPAC[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESO=C(CCc1ccc2c(c1)OCO2)OCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H23N3O5/c25-20(24-11-9-23(10-12-24)19-3-1-2-8-22-19)14-27-21(26)7-5-16-4-6-17-18(13-16)29-15-28-17/h1-4,6,8,13H,5,7,9-12,14-15H2
InChIKeyRLXRBPGGBUPHKV-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.63
Rot. Bonds6

About [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 38349515) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID38349515
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESO=C(CCc1ccc2c(c1)OCO2)OCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H23N3O5/c25-20(24-11-9-23(10-12-24)19-3-1-2-8-22-19)14-27-21(26)7-5-16-4-6-17-18(13-16)29-15-28-17/h1-4,6,8,13H,5,7,9-12,14-15H2
InChIKeyRLXRBPGGBUPHKV-UHFFFAOYSA-N
XLogP1.63
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 110344471
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8924523
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 113163250
2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004822
N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 3857692
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55540430
3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
CID 77088462
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 38067417
3-(3-chloro-4-methylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 17460018
2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110854804
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122347411

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate (CID 38349515) is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate is O=C(CCc1ccc2c(c1)OCO2)OCC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is RLXRBPGGBUPHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-20(24-11-9-23(10-12-24)19-3-1-2-8-22-19)14-27-21(26)7-5-16-4-6-17-18(13-16)29-15-28-17/h1-4,6,8,13H,5,7,9-12,14-15H2.
What are the key properties of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 397.43 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 38349515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).