2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol

C23H31FN2O4 — CID 51903567

IUPAC2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3ccc(OCCO)cc3)C[C@@H]2CCO)c(F)c1
InChIInChI=1S/C23H31FN2O4/c1-29-22-7-4-19(23(24)14-22)16-26-10-9-25(17-20(26)8-11-27)15-18-2-5-21(6-3-18)30-13-12-28/h2-7,14,20,27-28H,8-13,15-17H2,1H3/t20-/m0/s1
InChIKeyVDFRHWDFVBBTFB-FQEVSTJZSA-N
MW418.51 g/mol
LogP2.27
Rot. Bonds10

About 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol

2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol (PubChem CID 51903567) has the molecular formula C23H31FN2O4 and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol
PubChem CID51903567
Molecular FormulaC23H31FN2O4
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Name2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3ccc(OCCO)cc3)C[C@@H]2CCO)c(F)c1
InChIInChI=1S/C23H31FN2O4/c1-29-22-7-4-19(23(24)14-22)16-26-10-9-25(17-20(26)8-11-27)15-18-2-5-21(6-3-18)30-13-12-28/h2-7,14,20,27-28H,8-13,15-17H2,1H3/t20-/m0/s1
InChIKeyVDFRHWDFVBBTFB-FQEVSTJZSA-N
XLogP2.27
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol with MolForge

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Related Compounds

2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 45208333
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45210132
4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol
CID 45191585
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
CID 51635495
2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 29088397
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45194079
2-[(2S)-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 28730365
2-[(2R)-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 98566789
2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45240182
2-[[(3R)-4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 51909759
2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-propan-2-ylpiperazin-2-yl]ethanol
CID 45222201

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol (CID 51903567) is 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3ccc(OCCO)cc3)C[C@@H]2CCO)c(F)c1.
What is the InChIKey of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol?
The InChIKey is VDFRHWDFVBBTFB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31FN2O4/c1-29-22-7-4-19(23(24)14-22)16-26-10-9-25(17-20(26)8-11-27)15-18-2-5-21(6-3-18)30-13-12-28/h2-7,14,20,27-28H,8-13,15-17H2,1H3/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol?
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol has a molecular weight of 418.51 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 51903567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).