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

C23H30F2N2O3 — CID 29021777

IUPAC2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol
SMILESCOCc1cc(CN2CCN(Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)ccc1OC
InChIInChI=1S/C23H30F2N2O3/c1-29-16-19-11-17(4-6-23(19)30-2)13-26-8-9-27(20(15-26)7-10-28)14-18-3-5-21(24)22(25)12-18/h3-6,11-12,20,28H,7-10,13-16H2,1-2H3/t20-/m0/s1
InChIKeyJYEIHQWLTSYNAX-FQEVSTJZSA-N
MW420.50 g/mol
LogP3.19
Rot. Bonds9

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

2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol (PubChem CID 29021777) has the molecular formula C23H30F2N2O3 and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol
PubChem CID29021777
Molecular FormulaC23H30F2N2O3
Molecular Weight420.50 g/mol
Exact Mass420.22
IUPAC Name2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol
SMILESCOCc1cc(CN2CCN(Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)ccc1OC
InChIInChI=1S/C23H30F2N2O3/c1-29-16-19-11-17(4-6-23(19)30-2)13-26-8-9-27(20(15-26)7-10-28)14-18-3-5-21(24)22(25)12-18/h3-6,11-12,20,28H,7-10,13-16H2,1-2H3/t20-/m0/s1
InChIKeyJYEIHQWLTSYNAX-FQEVSTJZSA-N
XLogP3.19
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol with MolForge

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Related Compounds

2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol
CID 51907398
2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45188212
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-[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-[4-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45238053
2-[(2S)-4-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29255314
2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-ethylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 45217777
2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45178650
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-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol
CID 45215915

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol (CID 29021777) is 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol is COCc1cc(CN2CCN(Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)ccc1OC.
What is the InChIKey of 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol?
The InChIKey is JYEIHQWLTSYNAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30F2N2O3/c1-29-16-19-11-17(4-6-23(19)30-2)13-26-8-9-27(20(15-26)7-10-28)14-18-3-5-21(24)22(25)12-18/h3-6,11-12,20,28H,7-10,13-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol?
2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol has a molecular weight of 420.50 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 29021777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).