2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol

C18H28N2O3 — CID 93233456

IUPAC2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol
SMILESCC(C)CN1CCN(Cc2cccc3c2OCO3)C[C@H]1CCO
InChIInChI=1S/C18H28N2O3/c1-14(2)10-20-8-7-19(12-16(20)6-9-21)11-15-4-3-5-17-18(15)23-13-22-17/h3-5,14,16,21H,6-13H2,1-2H3/t16-/m1/s1
InChIKeyJJAPKPJAXICMKZ-MRXNPFEDSA-N
MW320.43 g/mol
LogP1.94
Rot. Bonds6

About 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol

2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol (PubChem CID 93233456) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol
PubChem CID93233456
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol
SMILESCC(C)CN1CCN(Cc2cccc3c2OCO3)C[C@H]1CCO
InChIInChI=1S/C18H28N2O3/c1-14(2)10-20-8-7-19(12-16(20)6-9-21)11-15-4-3-5-17-18(15)23-13-22-17/h3-5,14,16,21H,6-13H2,1-2H3/t16-/m1/s1
InChIKeyJJAPKPJAXICMKZ-MRXNPFEDSA-N
XLogP1.94
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol
CID 98582976
2-[4-[(2-methylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 45208361
2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45242285
2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
CID 29088990
2-[(2R)-4-benzyl-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 98575530
2-[(2R)-1-(2-methylpropyl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98586705
2-[4-[(5-methylfuran-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 45231803
2-[1-(2-methylpropyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]ethanol
CID 45238796
2-[(2S)-4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51635094
1-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpiperazin-1-yl]propan-2-ol
CID 56778731
2-[(2S)-1-(2-methylpropyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]ethanol
CID 29029378
1-(1,3-benzodioxol-4-ylmethyl)-4-ethylpiperazine
CID 70905419

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol (CID 93233456) is 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol is CC(C)CN1CCN(Cc2cccc3c2OCO3)C[C@H]1CCO.
What is the InChIKey of 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol?
The InChIKey is JJAPKPJAXICMKZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14(2)10-20-8-7-19(12-16(20)6-9-21)11-15-4-3-5-17-18(15)23-13-22-17/h3-5,14,16,21H,6-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol?
2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol has a molecular weight of 320.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 93233456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).