2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol

C22H28F2N2O2 — CID 45188212

IUPAC2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3ccc(F)c(F)c3)CC2CCO)cc1C
InChIInChI=1S/C22H28F2N2O2/c1-16-11-17(4-6-22(16)28-2)14-26-9-8-25(15-19(26)7-10-27)13-18-3-5-20(23)21(24)12-18/h3-6,11-12,19,27H,7-10,13-15H2,1-2H3
InChIKeyUMDLWZUXVZAGRT-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.35
Rot. Bonds7

About 2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol

2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45188212) has the molecular formula C22H28F2N2O2 and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45188212
Molecular FormulaC22H28F2N2O2
Molecular Weight390.47 g/mol
Exact Mass390.21
IUPAC Name2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3ccc(F)c(F)c3)CC2CCO)cc1C
InChIInChI=1S/C22H28F2N2O2/c1-16-11-17(4-6-22(16)28-2)14-26-9-8-25(15-19(26)7-10-27)13-18-3-5-20(23)21(24)12-18/h3-6,11-12,19,27H,7-10,13-15H2,1-2H3
InChIKeyUMDLWZUXVZAGRT-UHFFFAOYSA-N
XLogP3.35
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 51622379
2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol
CID 29021777
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol
CID 51907398
2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98576280
2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 28954845
2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 28882367
N-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 29258231
N-[4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 45206750
2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 95874444
2-[(2S)-4-[(1-ethylpyrazol-4-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 29258024
2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
CID 98583956
2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[(4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
CID 51634550

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol (CID 45188212) is 2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3ccc(F)c(F)c3)CC2CCO)cc1C.
What is the InChIKey of 2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is UMDLWZUXVZAGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N2O2/c1-16-11-17(4-6-22(16)28-2)14-26-9-8-25(15-19(26)7-10-27)13-18-3-5-20(23)21(24)12-18/h3-6,11-12,19,27H,7-10,13-15H2,1-2H3.
What are the key properties of 2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol?
2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 390.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45188212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).