2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol

C23H30F2N2O2 — CID 45178650

IUPAC2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3cc(F)cc(F)c3)CC2CCO)c(C)c1C
InChIInChI=1S/C23H30F2N2O2/c1-16-17(2)23(29-3)5-4-19(16)14-27-8-7-26(15-22(27)6-9-28)13-18-10-20(24)12-21(25)11-18/h4-5,10-12,22,28H,6-9,13-15H2,1-3H3
InChIKeyPESUMELBLDGGOS-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.66
Rot. Bonds7

About 2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol

2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45178650) has the molecular formula C23H30F2N2O2 and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45178650
Molecular FormulaC23H30F2N2O2
Molecular Weight404.50 g/mol
Exact Mass404.23
IUPAC Name2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3cc(F)cc(F)c3)CC2CCO)c(C)c1C
InChIInChI=1S/C23H30F2N2O2/c1-16-17(2)23(29-3)5-4-19(16)14-27-8-7-26(15-22(27)6-9-28)13-18-10-20(24)12-21(25)11-18/h4-5,10-12,22,28H,6-9,13-15H2,1-3H3
InChIKeyPESUMELBLDGGOS-UHFFFAOYSA-N
XLogP3.66
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(3-fluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45193258
2-[(2R)-4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 98576694
2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45207850
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 51622379
2-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethanol
CID 70779571
2-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 45203708
2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98586008
methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 45228984
2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 98575533
2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 28810678
2-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 45252298
2-[4-[(1-ethylimidazol-2-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45248150

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol (CID 45178650) is 2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3cc(F)cc(F)c3)CC2CCO)c(C)c1C.
What is the InChIKey of 2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is PESUMELBLDGGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N2O2/c1-16-17(2)23(29-3)5-4-19(16)14-27-8-7-26(15-22(27)6-9-28)13-18-10-20(24)12-21(25)11-18/h4-5,10-12,22,28H,6-9,13-15H2,1-3H3.
What are the key properties of 2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 404.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45178650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).