3-[(3R,4S)-1-[(3R)-3-cyclohexyl-3-methoxypropyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride

C23H38ClNO2 — CID 18637266

IUPAC3-[(3R,4S)-1-[(3R)-3-cyclohexyl-3-methoxypropyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
SMILESCO[C@H](CCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)C1CCCCC1.Cl
InChIInChI=1S/C23H37NO2.ClH/c1-18-17-24(14-12-22(26-3)19-8-5-4-6-9-19)15-13-23(18,2)20-10-7-11-21(25)16-20;/h7,10-11,16,18-19,22,25H,4-6,8-9,12-15,17H2,1-3H3;1H/t18-,22+,23-;/m0./s1
InChIKeyFNGAMBISOKIYFY-VZQAYXSHSA-N
MW396.02 g/mol
LogP5.40
Rot. Bonds6

About 3-[(3R,4S)-1-[(3R)-3-cyclohexyl-3-methoxypropyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride

3-[(3R,4S)-1-[(3R)-3-cyclohexyl-3-methoxypropyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride (PubChem CID 18637266) has the molecular formula C23H38ClNO2 and a molecular weight of 396.02 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[(3R)-3-cyclohexyl-3-methoxypropyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[(3R,4S)-1-[(3R)-3-cyclohexyl-3-methoxypropyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
PubChem CID18637266
Molecular FormulaC23H38ClNO2
Molecular Weight396.02 g/mol
Exact Mass395.26
IUPAC Name3-[(3R,4S)-1-[(3R)-3-cyclohexyl-3-methoxypropyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
SMILESCO[C@H](CCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)C1CCCCC1.Cl
InChIInChI=1S/C23H37NO2.ClH/c1-18-17-24(14-12-22(26-3)19-8-5-4-6-9-19)15-13-23(18,2)20-10-7-11-21(25)16-20;/h7,10-11,16,18-19,22,25H,4-6,8-9,12-15,17H2,1-3H3;1H/t18-,22+,23-;/m0./s1
InChIKeyFNGAMBISOKIYFY-VZQAYXSHSA-N
XLogP5.40
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.02
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[(3R)-3-cyclohexyl-3-methoxypropyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride?
The IUPAC name of 3-[(3R,4S)-1-[(3R)-3-cyclohexyl-3-methoxypropyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride (CID 18637266) is 3-[(3R,4S)-1-[(3R)-3-cyclohexyl-3-methoxypropyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride.
What is the SMILES notation for 3-[(3R,4S)-1-[(3R)-3-cyclohexyl-3-methoxypropyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride?
The canonical SMILES for 3-[(3R,4S)-1-[(3R)-3-cyclohexyl-3-methoxypropyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride is CO[C@H](CCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)C1CCCCC1.Cl.
What is the InChIKey of 3-[(3R,4S)-1-[(3R)-3-cyclohexyl-3-methoxypropyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride?
The InChIKey is FNGAMBISOKIYFY-VZQAYXSHSA-N. The full InChI is InChI=1S/C23H37NO2.ClH/c1-18-17-24(14-12-22(26-3)19-8-5-4-6-9-19)15-13-23(18,2)20-10-7-11-21(25)16-20;/h7,10-11,16,18-19,22,25H,4-6,8-9,12-15,17H2,1-3H3;1H/t18-,22+,23-;/m0./s1.
What are the key properties of 3-[(3R,4S)-1-[(3R)-3-cyclohexyl-3-methoxypropyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride?
3-[(3R,4S)-1-[(3R)-3-cyclohexyl-3-methoxypropyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride has a molecular weight of 396.02 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[(3R)-3-cyclohexyl-3-methoxypropyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride is sourced from PubChem (CID 18637266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).