1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine

C21H26N2O3 — CID 24738725

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine
SMILESc1ccc(OCCN2CCN(CCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H26N2O3/c1-2-4-19(5-3-1)24-15-14-23-12-10-22(11-13-23)9-8-18-6-7-20-21(16-18)26-17-25-20/h1-7,16H,8-15,17H2
InChIKeyLCWJTHNDAYURKL-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.65
Rot. Bonds7

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine (PubChem CID 24738725) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine
PubChem CID24738725
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine
SMILESc1ccc(OCCN2CCN(CCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H26N2O3/c1-2-4-19(5-3-1)24-15-14-23-12-10-22(11-13-23)9-8-18-6-7-20-21(16-18)26-17-25-20/h1-7,16H,8-15,17H2
InChIKeyLCWJTHNDAYURKL-UHFFFAOYSA-N
XLogP2.65
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine;dihydrochloride
CID 66996145
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
1-[3-(1,3-benzodioxol-5-yl)propyl]-4-[2-(2-fluorophenoxy)ethyl]piperazine
CID 67457316
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3-phenylpropyl)piperazine
CID 118724005
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)piperazine;hydrochloride
CID 53329789
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine
CID 143786070
1-(2-bromoethyl)-4-(2-phenoxyethyl)piperazine
CID 80674242
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane
CID 82091513

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine (CID 24738725) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine is c1ccc(OCCN2CCN(CCc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine?
The InChIKey is LCWJTHNDAYURKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-2-4-19(5-3-1)24-15-14-23-12-10-22(11-13-23)9-8-18-6-7-20-21(16-18)26-17-25-20/h1-7,16H,8-15,17H2.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine has a molecular weight of 354.45 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine is sourced from PubChem (CID 24738725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).