1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine

C21H24N2O2 — CID 792793

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESC(=C/c1ccccc1)\CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N2O2/c1-2-5-18(6-3-1)7-4-10-22-11-13-23(14-12-22)16-19-8-9-20-21(15-19)25-17-24-20/h1-9,15H,10-14,16-17H2/b7-4+
InChIKeyRLPQFLZZBZUEOL-QPJJXVBHSA-N
MW336.44 g/mol
LogP3.25
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 792793) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID792793
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESC(=C/c1ccccc1)\CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N2O2/c1-2-5-18(6-3-1)7-4-10-22-11-13-23(14-12-22)16-19-8-9-20-21(15-19)25-17-24-20/h1-9,15H,10-14,16-17H2/b7-4+
InChIKeyRLPQFLZZBZUEOL-QPJJXVBHSA-N
XLogP3.25
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 792793) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine is C(=C/c1ccccc1)\CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is RLPQFLZZBZUEOL-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-2-5-18(6-3-1)7-4-10-22-11-13-23(14-12-22)16-19-8-9-20-21(15-19)25-17-24-20/h1-9,15H,10-14,16-17H2/b7-4+.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 336.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 792793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).