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

C21H28Cl2N2O3 — CID 66996145

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine;dihydrochloride
SMILESCl.Cl.c1ccc(OCCN2CCN(CCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H26N2O3.2ClH/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;2*1H
InChIKeyVXMAWRVEHFOFMH-UHFFFAOYSA-N
MW427.37 g/mol
LogP3.50
Rot. Bonds7

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine;dihydrochloride (PubChem CID 66996145) has the molecular formula C21H28Cl2N2O3 and a molecular weight of 427.37 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine;dihydrochloride
PubChem CID66996145
Molecular FormulaC21H28Cl2N2O3
Molecular Weight427.37 g/mol
Exact Mass426.15
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine;dihydrochloride
SMILESCl.Cl.c1ccc(OCCN2CCN(CCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H26N2O3.2ClH/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;2*1H
InChIKeyVXMAWRVEHFOFMH-UHFFFAOYSA-N
XLogP3.50
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 53.50
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
CID 24738725
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]-4-(4-fluorophenyl)piperazine;hydrochloride
CID 53329789
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-[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
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17291782

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine;dihydrochloride?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine;dihydrochloride (CID 66996145) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine;dihydrochloride.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine;dihydrochloride?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine;dihydrochloride is Cl.Cl.c1ccc(OCCN2CCN(CCc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine;dihydrochloride?
The InChIKey is VXMAWRVEHFOFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.2ClH/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;2*1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine;dihydrochloride?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine;dihydrochloride has a molecular weight of 427.37 g/mol, XLogP of 3.50, 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;dihydrochloride is sourced from PubChem (CID 66996145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).