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

C19H22N2O4 — CID 2465409

IUPAC6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
SMILESCOc1ccccc1N1CCN(Cc2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C19H22N2O4/c1-23-17-5-3-2-4-15(17)21-8-6-20(7-9-21)12-14-10-18-19(11-16(14)22)25-13-24-18/h2-5,10-11,22H,6-9,12-13H2,1H3
InChIKeyVPFFELAIQVYSLW-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.45
Rot. Bonds4

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

6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol (PubChem CID 2465409) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
PubChem CID2465409
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
SMILESCOc1ccccc1N1CCN(Cc2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C19H22N2O4/c1-23-17-5-3-2-4-15(17)21-8-6-20(7-9-21)12-14-10-18-19(11-16(14)22)25-13-24-18/h2-5,10-11,22H,6-9,12-13H2,1H3
InChIKeyVPFFELAIQVYSLW-UHFFFAOYSA-N
XLogP2.45
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(3,4-dimethoxyphenyl)(morpholin-4-yl)methyl]-2H-1,3-benzodioxol-5-ol
CID 339886
1-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride
CID 53329787
1-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine
CID 134149596
6-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 2466853
1,3-Benzodioxol-5-ol, 6-[(4-methoxyphenyl)-4-morpholinylmethyl]-
CID 339216
6-[1,3-Benzodioxol-5-yl(morpholin-4-yl)methyl]-1,3-benzodioxol-5-ol
CID 339882
6-[(2-Hydroxy-3-methoxyphenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 339890
6-[Morpholin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 339894
6-[(3,4-Dimethoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 339901
6-[(4-Methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 339908
6-[[4-(Dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 340207
6-[(2-Methoxyphenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 343011

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol (CID 2465409) is 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol is COc1ccccc1N1CCN(Cc2cc3c(cc2O)OCO3)CC1.
What is the InChIKey of 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is VPFFELAIQVYSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-23-17-5-3-2-4-15(17)21-8-6-20(7-9-21)12-14-10-18-19(11-16(14)22)25-13-24-18/h2-5,10-11,22H,6-9,12-13H2,1H3.
What are the key properties of 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 342.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 2465409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).