1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine

C20H24N2O2 — CID 792761

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine
SMILESCc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H24N2O2/c1-16-2-4-17(5-3-16)13-21-8-10-22(11-9-21)14-18-6-7-19-20(12-18)24-15-23-19/h2-7,12H,8-11,13-15H2,1H3
InChIKeyACFYXKKOCHLEBU-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.04
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine (PubChem CID 792761) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine
PubChem CID792761
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine
SMILESCc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H24N2O2/c1-16-2-4-17(5-3-16)13-21-8-10-22(11-9-21)14-18-6-7-19-20(12-18)24-15-23-19/h2-7,12H,8-11,13-15H2,1H3
InChIKeyACFYXKKOCHLEBU-UHFFFAOYSA-N
XLogP3.04
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.04
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-[(4-methylphenyl)methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine (CID 792761) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine is Cc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine?
The InChIKey is ACFYXKKOCHLEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-16-2-4-17(5-3-16)13-21-8-10-22(11-9-21)14-18-6-7-19-20(12-18)24-15-23-19/h2-7,12H,8-11,13-15H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine has a molecular weight of 324.42 g/mol, XLogP of 3.04, 4 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-[(4-methylphenyl)methyl]piperazine is sourced from PubChem (CID 792761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).