1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine

C21H25FN2O3 — CID 71508714

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine
SMILESFCCOc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H25FN2O3/c22-7-12-25-19-4-1-17(2-5-19)14-23-8-10-24(11-9-23)15-18-3-6-20-21(13-18)27-16-26-20/h1-6,13H,7-12,14-16H2
InChIKeyOFQFONYTNJTAFZ-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.08
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine (PubChem CID 71508714) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine
PubChem CID71508714
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine
SMILESFCCOc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H25FN2O3/c22-7-12-25-19-4-1-17(2-5-19)14-23-8-10-24(11-9-23)15-18-3-6-20-21(13-18)27-16-26-20/h1-6,13H,7-12,14-16H2
InChIKeyOFQFONYTNJTAFZ-UHFFFAOYSA-N
XLogP3.08
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine (CID 71508714) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine is FCCOc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine?
The InChIKey is OFQFONYTNJTAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c22-7-12-25-19-4-1-17(2-5-19)14-23-8-10-24(11-9-23)15-18-3-6-20-21(13-18)27-16-26-20/h1-6,13H,7-12,14-16H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine has a molecular weight of 372.44 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 71508714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).