1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine

C20H24N2O3 — CID 3927305

IUPAC1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine
SMILESCCOc1ccc(C(c2ccc3c(c2)OCO3)N2CCNCC2)cc1
InChIInChI=1S/C20H24N2O3/c1-2-23-17-6-3-15(4-7-17)20(22-11-9-21-10-12-22)16-5-8-18-19(13-16)25-14-24-18/h3-8,13,20-21H,2,9-12,14H2,1H3
InChIKeySHBFTHNWYCQTMO-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.81
Rot. Bonds5

About 1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine

1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine (PubChem CID 3927305) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine
PubChem CID3927305
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine
SMILESCCOc1ccc(C(c2ccc3c(c2)OCO3)N2CCNCC2)cc1
InChIInChI=1S/C20H24N2O3/c1-2-23-17-6-3-15(4-7-17)20(22-11-9-21-10-12-22)16-5-8-18-19(13-16)25-14-24-18/h3-8,13,20-21H,2,9-12,14H2,1H3
InChIKeySHBFTHNWYCQTMO-UHFFFAOYSA-N
XLogP2.81
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3832556
1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171297109
1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3714550
1-[(3-ethoxyphenyl)-(4-methoxyphenyl)methyl]piperazine
CID 3289491
1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171291474
1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 3398126
1-[(1R)-1-(1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride
CID 171297110
1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4022492
1-[(S)-(4-ethoxyphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171287098
1-[1,3-benzodioxol-5-yl-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 3275679
1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine
CID 95479287
1-[1-(4-ethoxyphenyl)propyl]piperazine
CID 3597592

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine (CID 3927305) is 1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine is CCOc1ccc(C(c2ccc3c(c2)OCO3)N2CCNCC2)cc1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine?
The InChIKey is SHBFTHNWYCQTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-2-23-17-6-3-15(4-7-17)20(22-11-9-21-10-12-22)16-5-8-18-19(13-16)25-14-24-18/h3-8,13,20-21H,2,9-12,14H2,1H3.
What are the key properties of 1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine?
1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine has a molecular weight of 340.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 3927305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).