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

C20H24N2O4 — CID 4816117

IUPAC6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
SMILESCCOc1ccccc1N1CCN(Cc2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C20H24N2O4/c1-2-24-18-6-4-3-5-16(18)22-9-7-21(8-10-22)13-15-11-19-20(12-17(15)23)26-14-25-19/h3-6,11-12,23H,2,7-10,13-14H2,1H3
InChIKeyWHTRGCOWEIDWJO-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.84
Rot. Bonds5

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

6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol (PubChem CID 4816117) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
PubChem CID4816117
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
SMILESCCOc1ccccc1N1CCN(Cc2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C20H24N2O4/c1-2-24-18-6-4-3-5-16(18)22-9-7-21(8-10-22)13-15-11-19-20(12-17(15)23)26-14-25-19/h3-6,11-12,23H,2,7-10,13-14H2,1H3
InChIKeyWHTRGCOWEIDWJO-UHFFFAOYSA-N
XLogP2.84
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.84
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

2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol
CID 71944651
4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol
CID 754014
1-(1-benzofuran-3-ylmethyl)-4-(2-ethoxyphenyl)piperazine
CID 11186738
1-(2-ethoxyphenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71678171
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol
CID 1377058
2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol
CID 2095519
1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(2-ethoxyphenyl)piperazine
CID 1240306
6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 9324198
2-bromo-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxyphenol
CID 1376813
1-(2-ethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 2812423
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903657
6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 115282428

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol (CID 4816117) is 6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol is CCOc1ccccc1N1CCN(Cc2cc3c(cc2O)OCO3)CC1.
What is the InChIKey of 6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is WHTRGCOWEIDWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-2-24-18-6-4-3-5-16(18)22-9-7-21(8-10-22)13-15-11-19-20(12-17(15)23)26-14-25-19/h3-6,11-12,23H,2,7-10,13-14H2,1H3.
What are the key properties of 6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?
6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 356.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 4816117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).