1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine

C19H22N2O2 — CID 791168

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine
SMILESCc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H22N2O2/c1-15-4-2-3-5-17(15)21-10-8-20(9-11-21)13-16-6-7-18-19(12-16)23-14-22-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyPKTJMWZUHORSIX-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.05
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine (PubChem CID 791168) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine
PubChem CID791168
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine
SMILESCc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H22N2O2/c1-15-4-2-3-5-17(15)21-10-8-20(9-11-21)13-16-6-7-18-19(12-16)23-14-22-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyPKTJMWZUHORSIX-UHFFFAOYSA-N
XLogP3.05
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.05
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-(2-methylphenyl)piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine (CID 791168) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine is Cc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine?
The InChIKey is PKTJMWZUHORSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-15-4-2-3-5-17(15)21-10-8-20(9-11-21)13-16-6-7-18-19(12-16)23-14-22-18/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine has a molecular weight of 310.40 g/mol, XLogP of 3.05, 3 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-(2-methylphenyl)piperazine is sourced from PubChem (CID 791168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).