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

C22H28N2O3 — CID 134149596

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine
SMILESCC(C)Oc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H28N2O3/c1-17(2)27-20-6-4-3-5-19(20)24-13-11-23(12-14-24)10-9-18-7-8-21-22(15-18)26-16-25-21/h3-8,15,17H,9-14,16H2,1-2H3
InChIKeyQKEDXCZOTAWVEF-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.57
Rot. Bonds6

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine (PubChem CID 134149596) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine
PubChem CID134149596
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine
SMILESCC(C)Oc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H28N2O3/c1-17(2)27-20-6-4-3-5-19(20)24-13-11-23(12-14-24)10-9-18-7-8-21-22(15-18)26-16-25-21/h3-8,15,17H,9-14,16H2,1-2H3
InChIKeyQKEDXCZOTAWVEF-UHFFFAOYSA-N
XLogP3.57
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Piperazine, 1-(3,4-dimethoxyphenethyl)-4-(o-ethoxyphenyl)-
CID 121102
1-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride
CID 53329787
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline
CID 3009245
3-Benzo[1,3]dioxol-5-yl-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-acrylamide
CID 10961112
1-[(4,4-Diphenyl-1,3-dioxolan-2-yl)methyl]-4-(2-methoxyphenyl)piperazine
CID 52949448
1-[(2,2-Diphenyl-1,3-dioxolan-4-yl)methyl]-4-(2-methoxyphenyl)piperazine
CID 57393527
1-(1,3-Benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine
CID 791168
6-[[4-(2-Methoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 2465409
(2E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 1148765
1-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 11638677
1-(2-Methoxyphenyl)-4-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 18986838
1-(2-Methoxyphenyl)-4-[[7-(2-methoxyphenyl)-1,3-benzodioxol-5-yl]methyl]piperazine
CID 134141985

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine (CID 134149596) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine is CC(C)Oc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine?
The InChIKey is QKEDXCZOTAWVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-17(2)27-20-6-4-3-5-19(20)24-13-11-23(12-14-24)10-9-18-7-8-21-22(15-18)26-16-25-21/h3-8,15,17H,9-14,16H2,1-2H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine has a molecular weight of 368.48 g/mol, XLogP of 3.57, 6 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-propan-2-yloxyphenyl)piperazine is sourced from PubChem (CID 134149596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).