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

C21H24F2N2O3 — CID 29088990

IUPAC2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESOCC[C@@H]1CN(Cc2cccc3c2OCO3)CCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N2O3/c22-18-5-4-15(10-19(18)23)11-25-8-7-24(13-17(25)6-9-26)12-16-2-1-3-20-21(16)28-14-27-20/h1-5,10,17,26H,6-9,11-14H2/t17-/m1/s1
InChIKeyKNPUVGSOOKMXBW-QGZVFWFLSA-N
MW390.43 g/mol
LogP2.76
Rot. Bonds6

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

2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 29088990) has the molecular formula C21H24F2N2O3 and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
PubChem CID29088990
Molecular FormulaC21H24F2N2O3
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC Name2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESOCC[C@@H]1CN(Cc2cccc3c2OCO3)CCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N2O3/c22-18-5-4-15(10-19(18)23)11-25-8-7-24(13-17(25)6-9-26)12-16-2-1-3-20-21(16)28-14-27-20/h1-5,10,17,26H,6-9,11-14H2/t17-/m1/s1
InChIKeyKNPUVGSOOKMXBW-QGZVFWFLSA-N
XLogP2.76
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol with MolForge

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Related Compounds

2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 93233456
2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol
CID 98582976
2-[1-[(3,4-difluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]ethanol
CID 45224474
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51622355
2-[1-[(3,4-difluorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 45208876
2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
CID 51636669
2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-ethylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 45217777
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 51622379
2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98576280
2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperazin-2-yl]ethanol
CID 29209101
2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45242285
2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30868105

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol (CID 29088990) is 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol is OCC[C@@H]1CN(Cc2cccc3c2OCO3)CCN1Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is KNPUVGSOOKMXBW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24F2N2O3/c22-18-5-4-15(10-19(18)23)11-25-8-7-24(13-17(25)6-9-26)12-16-2-1-3-20-21(16)28-14-27-20/h1-5,10,17,26H,6-9,11-14H2/t17-/m1/s1.
What are the key properties of 2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol?
2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 390.43 g/mol, XLogP of 2.76, 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-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 29088990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).