4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol

C22H29FN2O4 — CID 45191585

IUPAC4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol
SMILESCOc1ccc(CN2CCN(Cc3ccc(O)c(OC)c3)CC2CCO)c(F)c1
InChIInChI=1S/C22H29FN2O4/c1-28-19-5-4-17(20(23)12-19)14-25-9-8-24(15-18(25)7-10-26)13-16-3-6-21(27)22(11-16)29-2/h3-6,11-12,18,26-27H,7-10,13-15H2,1-2H3
InChIKeyCIQNPFUEESQFMS-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.62
Rot. Bonds8

About 4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol

4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol (PubChem CID 45191585) has the molecular formula C22H29FN2O4 and a molecular weight of 404.48 g/mol. Its IUPAC name is 4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol
PubChem CID45191585
Molecular FormulaC22H29FN2O4
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol
SMILESCOc1ccc(CN2CCN(Cc3ccc(O)c(OC)c3)CC2CCO)c(F)c1
InChIInChI=1S/C22H29FN2O4/c1-28-19-5-4-17(20(23)12-19)14-25-9-8-24(15-18(25)7-10-26)13-16-3-6-21(27)22(11-16)29-2/h3-6,11-12,18,26-27H,7-10,13-15H2,1-2H3
InChIKeyCIQNPFUEESQFMS-UHFFFAOYSA-N
XLogP2.62
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol with MolForge

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Related Compounds

2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 51903567
4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol
CID 29208692
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45210132
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
CID 51635495
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 45208333
2-[[(3R)-4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 51909759
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-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 45203708
2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 98573625
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-propan-2-ylpiperazin-2-yl]ethanol
CID 45222201
2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol?
The IUPAC name of 4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol (CID 45191585) is 4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol is COc1ccc(CN2CCN(Cc3ccc(O)c(OC)c3)CC2CCO)c(F)c1.
What is the InChIKey of 4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol?
The InChIKey is CIQNPFUEESQFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O4/c1-28-19-5-4-17(20(23)12-19)14-25-9-8-24(15-18(25)7-10-26)13-16-3-6-21(27)22(11-16)29-2/h3-6,11-12,18,26-27H,7-10,13-15H2,1-2H3.
What are the key properties of 4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol?
4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol has a molecular weight of 404.48 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenol is sourced from PubChem (CID 45191585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).