6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol

C22H28N2O6 — CID 9324198

IUPAC6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
SMILESCOc1ccc(CN2CCN(Cc3cc4c(cc3O)OCO4)CC2)c(OC)c1OC
InChIInChI=1S/C22H28N2O6/c1-26-18-5-4-15(21(27-2)22(18)28-3)12-23-6-8-24(9-7-23)13-16-10-19-20(11-17(16)25)30-14-29-19/h4-5,10-11,25H,6-9,12-14H2,1-3H3
InChIKeyWVZKHXVGPJTTJZ-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.46
Rot. Bonds7

About 6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol

6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol (PubChem CID 9324198) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
PubChem CID9324198
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
SMILESCOc1ccc(CN2CCN(Cc3cc4c(cc3O)OCO4)CC2)c(OC)c1OC
InChIInChI=1S/C22H28N2O6/c1-26-18-5-4-15(21(27-2)22(18)28-3)12-23-6-8-24(9-7-23)13-16-10-19-20(11-17(16)25)30-14-29-19/h4-5,10-11,25H,6-9,12-14H2,1-3H3
InChIKeyWVZKHXVGPJTTJZ-UHFFFAOYSA-N
XLogP2.46
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol with MolForge

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Related Compounds

4-[(2,3,4-trimethoxyphenyl)methyl]morpholine
CID 782614
1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127833
1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3049530
6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 115282428
[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
CID 88521116
1-[(2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126216
1-(furan-2-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 771936
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 787037
(5-chloro-2-hydroxyphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31606232
6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 4816117

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol (CID 9324198) is 6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol is COc1ccc(CN2CCN(Cc3cc4c(cc3O)OCO4)CC2)c(OC)c1OC.
What is the InChIKey of 6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is WVZKHXVGPJTTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-26-18-5-4-15(21(27-2)22(18)28-3)12-23-6-8-24(9-7-23)13-16-10-19-20(11-17(16)25)30-14-29-19/h4-5,10-11,25H,6-9,12-14H2,1-3H3.
What are the key properties of 6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 416.47 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 9324198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).