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

C19H22N2O2 — CID 3495000

IUPAC1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methylphenyl)piperazine
SMILESCc1cccc(N2CCN(Cc3cccc4c3OCO4)CC2)c1
InChIInChI=1S/C19H22N2O2/c1-15-4-2-6-17(12-15)21-10-8-20(9-11-21)13-16-5-3-7-18-19(16)23-14-22-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyIMVURZRIMFNHOB-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.05
Rot. Bonds3

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

1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methylphenyl)piperazine (PubChem CID 3495000) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methylphenyl)piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methylphenyl)piperazine
PubChem CID3495000
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methylphenyl)piperazine
SMILESCc1cccc(N2CCN(Cc3cccc4c3OCO4)CC2)c1
InChIInChI=1S/C19H22N2O2/c1-15-4-2-6-17(12-15)21-10-8-20(9-11-21)13-16-5-3-7-18-19(16)23-14-22-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyIMVURZRIMFNHOB-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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Related Compounds

1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methoxyphenyl)piperazine
CID 4992251
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine
CID 18124656
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
[2-[[4-(3-methylphenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine
CID 62424428
[3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 18070769
1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 45248484
6-[4-(1,3-benzodioxol-4-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine
CID 67519518
2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110853146
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine
CID 112828801
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine
CID 56796579
1-[(2,5-dimethylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 791479
1-(3-methylphenyl)-4-[(1-phenyltetrazol-5-yl)methyl]piperazine
CID 18124637

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methylphenyl)piperazine?
The IUPAC name of 1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methylphenyl)piperazine (CID 3495000) is 1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methylphenyl)piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methylphenyl)piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methylphenyl)piperazine is Cc1cccc(N2CCN(Cc3cccc4c3OCO4)CC2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methylphenyl)piperazine?
The InChIKey is IMVURZRIMFNHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-15-4-2-6-17(12-15)21-10-8-20(9-11-21)13-16-5-3-7-18-19(16)23-14-22-18/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methylphenyl)piperazine?
1-(1,3-benzodioxol-4-ylmethyl)-4-(3-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-4-ylmethyl)-4-(3-methylphenyl)piperazine is sourced from PubChem (CID 3495000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).