2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol

C22H28ClNO3 — CID 28954788

IUPAC2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cc(CN2CCC[C@@](CO)(Cc3ccccc3C)C2)cc(Cl)c1O
InChIInChI=1S/C22H28ClNO3/c1-16-6-3-4-7-18(16)12-22(15-25)8-5-9-24(14-22)13-17-10-19(23)21(26)20(11-17)27-2/h3-4,6-7,10-11,25-26H,5,8-9,12-15H2,1-2H3/t22-/m1/s1
InChIKeyGAQVFHXYQSKCJC-JOCHJYFZSA-N
MW389.92 g/mol
LogP4.18
Rot. Bonds6

About 2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol

2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol (PubChem CID 28954788) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is 2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol
PubChem CID28954788
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cc(CN2CCC[C@@](CO)(Cc3ccccc3C)C2)cc(Cl)c1O
InChIInChI=1S/C22H28ClNO3/c1-16-6-3-4-7-18(16)12-22(15-25)8-5-9-24(14-22)13-17-10-19(23)21(26)20(11-17)27-2/h3-4,6-7,10-11,25-26H,5,8-9,12-15H2,1-2H3/t22-/m1/s1
InChIKeyGAQVFHXYQSKCJC-JOCHJYFZSA-N
XLogP4.18
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol with MolForge

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Related Compounds

4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-2,6-dimethoxyphenol
CID 26410395
2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol
CID 25278692
[1-[(2-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 45213151
[1-[(3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 45196442
[3-[(2-methylphenyl)methyl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]methanol
CID 45249436
[(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol
CID 42215033
[(3S)-3-[(2-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 26392732
[1-[(3,4-dichlorophenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72882518
3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 56863920
[1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 45189123
[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-(5-methoxyfuran-2-yl)methanone
CID 24793137
[(3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 25309995

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol?
The IUPAC name of 2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol (CID 28954788) is 2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol?
The canonical SMILES for 2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol is COc1cc(CN2CCC[C@@](CO)(Cc3ccccc3C)C2)cc(Cl)c1O.
What is the InChIKey of 2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol?
The InChIKey is GAQVFHXYQSKCJC-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28ClNO3/c1-16-6-3-4-7-18(16)12-22(15-25)8-5-9-24(14-22)13-17-10-19(23)21(26)20(11-17)27-2/h3-4,6-7,10-11,25-26H,5,8-9,12-15H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol?
2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol has a molecular weight of 389.92 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 28954788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).