(2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol

C31H39NO3S — CID 163908328

IUPAC(2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol
SMILESCOc1ccc([C@H](CO)Cc2ccccc2Cc2ccc(OCCN3CCCCC3)cc2)c(SC)c1
InChIInChI=1S/C31H39NO3S/c1-34-29-14-15-30(31(22-29)36-2)27(23-33)21-26-9-5-4-8-25(26)20-24-10-12-28(13-11-24)35-19-18-32-16-6-3-7-17-32/h4-5,8-15,22,27,33H,3,6-7,16-21,23H2,1-2H3/t27-/m0/s1
InChIKeyQPXLSRRIUGDVGF-MHZLTWQESA-N
MW505.72 g/mol
LogP6.19
Rot. Bonds12

About (2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol

(2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol (PubChem CID 163908328) has the molecular formula C31H39NO3S and a molecular weight of 505.72 g/mol. Its IUPAC name is (2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol
PubChem CID163908328
Molecular FormulaC31H39NO3S
Molecular Weight505.72 g/mol
Exact Mass505.27
IUPAC Name(2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol
SMILESCOc1ccc([C@H](CO)Cc2ccccc2Cc2ccc(OCCN3CCCCC3)cc2)c(SC)c1
InChIInChI=1S/C31H39NO3S/c1-34-29-14-15-30(31(22-29)36-2)27(23-33)21-26-9-5-4-8-25(26)20-24-10-12-28(13-11-24)35-19-18-32-16-6-3-7-17-32/h4-5,8-15,22,27,33H,3,6-7,16-21,23H2,1-2H3/t27-/m0/s1
InChIKeyQPXLSRRIUGDVGF-MHZLTWQESA-N
XLogP6.19
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol with MolForge

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Related Compounds

1-[2-[4-[2-[(4-fluorophenyl)methyl]-4-methoxyphenyl]phenoxy]ethyl]pyrrolidine
CID 67842525
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
(1S)-1-[2-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]ethanol
CID 107720404
(1S)-1-[2-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 107719023
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
2-(difluoromethyl)phenol;[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 145415542
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
1-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]propan-2-amine
CID 60905233
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
4-[[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]methyl]benzamide
CID 91116090
1-[2-[4-[(Z)-3-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl]pyrrolidine
CID 6444966

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol?
The IUPAC name of (2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol (CID 163908328) is (2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol.
What is the SMILES notation for (2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol?
The canonical SMILES for (2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol is COc1ccc([C@H](CO)Cc2ccccc2Cc2ccc(OCCN3CCCCC3)cc2)c(SC)c1.
What is the InChIKey of (2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol?
The InChIKey is QPXLSRRIUGDVGF-MHZLTWQESA-N. The full InChI is InChI=1S/C31H39NO3S/c1-34-29-14-15-30(31(22-29)36-2)27(23-33)21-26-9-5-4-8-25(26)20-24-10-12-28(13-11-24)35-19-18-32-16-6-3-7-17-32/h4-5,8-15,22,27,33H,3,6-7,16-21,23H2,1-2H3/t27-/m0/s1.
What are the key properties of (2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol?
(2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol has a molecular weight of 505.72 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methoxy-2-methylsulfanylphenyl)-3-[2-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]propan-1-ol is sourced from PubChem (CID 163908328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).