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

C20H21N3O5 — CID 23971811

IUPAC[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccnc1
InChIInChI=1S/C20H21N3O5/c24-19(13-26-20(25)16-2-1-5-21-11-16)23-8-6-22(7-9-23)12-15-3-4-17-18(10-15)28-14-27-17/h1-5,10-11H,6-9,12-14H2
InChIKeyWOIOMVDHQCLHBB-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.31
Rot. Bonds5

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

[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 23971811) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
PubChem CID23971811
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccnc1
InChIInChI=1S/C20H21N3O5/c24-19(13-26-20(25)16-2-1-5-21-11-16)23-8-6-22(7-9-23)12-15-3-4-17-18(10-15)28-14-27-17/h1-5,10-11H,6-9,12-14H2
InChIKeyWOIOMVDHQCLHBB-UHFFFAOYSA-N
XLogP1.31
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 16611221
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
(NZ)-N-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethylidene]hydroxylamine
CID 44613135
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate
CID 17484960
[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 23802850
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413749
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 16611500
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16575466
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 110854152
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate (CID 23971811) is [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate is O=C(OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccnc1.
What is the InChIKey of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is WOIOMVDHQCLHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-19(13-26-20(25)16-2-1-5-21-11-16)23-8-6-22(7-9-23)12-15-3-4-17-18(10-15)28-14-27-17/h1-5,10-11H,6-9,12-14H2.
What are the key properties of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate?
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 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] pyridine-3-carboxylate is sourced from PubChem (CID 23971811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).