1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C20H21FN2O3 — CID 1164524

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H21FN2O3/c21-17-4-1-15(2-5-17)12-20(24)23-9-7-22(8-10-23)13-16-3-6-18-19(11-16)26-14-25-18/h1-6,11H,7-10,12-14H2
InChIKeyOCCXVVDFHRHXCK-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.44
Rot. Bonds4

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

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 1164524) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID1164524
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H21FN2O3/c21-17-4-1-15(2-5-17)12-20(24)23-9-7-22(8-10-23)13-16-3-6-18-19(11-16)26-14-25-18/h1-6,11H,7-10,12-14H2
InChIKeyOCCXVVDFHRHXCK-UHFFFAOYSA-N
XLogP2.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Piperoleine B
CID 21580213
1,3-Benzodioxol-5-yl-1-piperidinylmethanone
CID 1370
(E)-Piperolein A
CID 11141599
N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
Tetrahydropiperine
CID 581676
Medibazine
CID 30974
(4R,5R)-5-Amino-1-[2-(1,3-benzodioxol-5-YL)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16040279
Benzo[1,3]dioxol-5-yl-(4-benzyl-piperidin-1-yl)-methanone
CID 669592
Pifarnine
CID 6436032
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
1-(3,4-Methylenedioxybenzyl)-4-(1-oxobutyl)piperazine
CID 198798
(2,2-Bis(2,4-difluorophenyl)-6-fluorobenzo[d][1,3]dioxol-5-yl)(piperidin-1-yl)methanone
CID 22475030

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 1164524) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is OCCXVVDFHRHXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c21-17-4-1-15(2-5-17)12-20(24)23-9-7-22(8-10-23)13-16-3-6-18-19(11-16)26-14-25-18/h1-6,11H,7-10,12-14H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 356.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 1164524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).