4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol

C21H26N2O4 — CID 1377058

IUPAC4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol
SMILESCCOc1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1O
InChIInChI=1S/C21H26N2O4/c1-2-25-20-11-16(3-5-18(20)24)13-22-7-9-23(10-8-22)14-17-4-6-19-21(12-17)27-15-26-19/h3-6,11-12,24H,2,7-10,13-15H2,1H3
InChIKeyORYBRSCLAHAESY-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.84
Rot. Bonds6

About 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol

4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol (PubChem CID 1377058) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol
PubChem CID1377058
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol
SMILESCCOc1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1O
InChIInChI=1S/C21H26N2O4/c1-2-25-20-11-16(3-5-18(20)24)13-22-7-9-23(10-8-22)14-17-4-6-19-21(12-17)27-15-26-19/h3-6,11-12,24H,2,7-10,13-15H2,1H3
InChIKeyORYBRSCLAHAESY-UHFFFAOYSA-N
XLogP2.84
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol with MolForge

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Related Compounds

2-ethoxy-4-(piperazin-1-ylmethyl)phenol
CID 54914762
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(difluoromethoxy)-3-ethoxyphenyl]methanone
CID 19293193
2-ethoxy-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 82981139
4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol
CID 83973932
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 8531367
1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 5180016
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9444487
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole
CID 90601937
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol?
The IUPAC name of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol (CID 1377058) is 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol?
The canonical SMILES for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol is CCOc1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1O.
What is the InChIKey of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol?
The InChIKey is ORYBRSCLAHAESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-2-25-20-11-16(3-5-18(20)24)13-22-7-9-23(10-8-22)14-17-4-6-19-21(12-17)27-15-26-19/h3-6,11-12,24H,2,7-10,13-15H2,1H3.
What are the key properties of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol?
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol has a molecular weight of 370.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol is sourced from PubChem (CID 1377058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).