(E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one

C19H19N3O4 — CID 71799214

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(Oc2cnccn2)CC1
InChIInChI=1S/C19H19N3O4/c23-19(4-2-14-1-3-16-17(11-14)25-13-24-16)22-9-5-15(6-10-22)26-18-12-20-7-8-21-18/h1-4,7-8,11-12,15H,5-6,9-10,13H2/b4-2+
InChIKeyDIOFFGOZCVZMGY-DUXPYHPUSA-N
MW353.38 g/mol
LogP2.29
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one (PubChem CID 71799214) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one
PubChem CID71799214
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(Oc2cnccn2)CC1
InChIInChI=1S/C19H19N3O4/c23-19(4-2-14-1-3-16-17(11-14)25-13-24-16)22-9-5-15(6-10-22)26-18-12-20-7-8-21-18/h1-4,7-8,11-12,15H,5-6,9-10,13H2/b4-2+
InChIKeyDIOFFGOZCVZMGY-DUXPYHPUSA-N
XLogP2.29
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 117054484
(E)-3-(furan-2-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 71799170
(E)-3-phenyl-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90636129
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 117054415
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 90616321
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazin-2-yloxypyrrolidine-1-carboxamide
CID 91626716
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]morpholine-3,5-dione
CID 131703185
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
CID 2171808
(E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90636130
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(E)-3-(furan-2-yl)-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]prop-2-en-1-one
CID 100752927

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one (CID 71799214) is (E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(Oc2cnccn2)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one?
The InChIKey is DIOFFGOZCVZMGY-DUXPYHPUSA-N. The full InChI is InChI=1S/C19H19N3O4/c23-19(4-2-14-1-3-16-17(11-14)25-13-24-16)22-9-5-15(6-10-22)26-18-12-20-7-8-21-18/h1-4,7-8,11-12,15H,5-6,9-10,13H2/b4-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one has a molecular weight of 353.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 71799214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).