1-[2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-(6-methoxy-3-pyridinyl)piperidin-4-ol;hydrochloride

C21H29ClN2O4 — CID 69453220

IUPAC1-[2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-(6-methoxy-3-pyridinyl)piperidin-4-ol;hydrochloride
SMILESCCc1cc(C(O)CN2CCC(O)(c3ccc(OC)nc3)CC2)ccc1O.Cl
InChIInChI=1S/C21H28N2O4.ClH/c1-3-15-12-16(4-6-18(15)24)19(25)14-23-10-8-21(26,9-11-23)17-5-7-20(27-2)22-13-17;/h4-7,12-13,19,24-26H,3,8-11,14H2,1-2H3;1H
InChIKeyWRMWBCFLCPOJLQ-UHFFFAOYSA-N
MW408.93 g/mol
LogP2.80
Rot. Bonds6

About 1-[2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-(6-methoxy-3-pyridinyl)piperidin-4-ol;hydrochloride

1-[2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-(6-methoxy-3-pyridinyl)piperidin-4-ol;hydrochloride (PubChem CID 69453220) has the molecular formula C21H29ClN2O4 and a molecular weight of 408.93 g/mol. Its IUPAC name is 1-[2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-(6-methoxy-3-pyridinyl)piperidin-4-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-(6-methoxy-3-pyridinyl)piperidin-4-ol;hydrochloride
PubChem CID69453220
Molecular FormulaC21H29ClN2O4
Molecular Weight408.93 g/mol
Exact Mass408.18
IUPAC Name1-[2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-(6-methoxy-3-pyridinyl)piperidin-4-ol;hydrochloride
SMILESCCc1cc(C(O)CN2CCC(O)(c3ccc(OC)nc3)CC2)ccc1O.Cl
InChIInChI=1S/C21H28N2O4.ClH/c1-3-15-12-16(4-6-18(15)24)19(25)14-23-10-8-21(26,9-11-23)17-5-7-20(27-2)22-13-17;/h4-7,12-13,19,24-26H,3,8-11,14H2,1-2H3;1H
InChIKeyWRMWBCFLCPOJLQ-UHFFFAOYSA-N
XLogP2.80
TPSA86.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-4-(4-methoxyphenyl)piperidin-4-ol
CID 51501484
1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)piperidin-4-ol
CID 51501364
4-(4-fluorophenyl)-1-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]piperidin-4-ol
CID 51501554
1-[2,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-(6-methoxy-3-pyridinyl)piperidin-1-yl]ethanone
CID 69453388
1-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 51501610
4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol
CID 16673266
1-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(3-methylphenyl)piperidin-4-ol
CID 51501390
4-(4-fluorophenyl)-1-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidin-4-ol
CID 51501654
4-(4-chlorophenyl)-1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-ol
CID 849886
4-(4-chlorophenyl)-1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-ol
CID 18552686
4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-ol
CID 46954921
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-(3-methylphenyl)piperidin-4-ol
CID 51503053

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-(6-methoxy-3-pyridinyl)piperidin-4-ol;hydrochloride?
The IUPAC name of 1-[2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-(6-methoxy-3-pyridinyl)piperidin-4-ol;hydrochloride (CID 69453220) is 1-[2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-(6-methoxy-3-pyridinyl)piperidin-4-ol;hydrochloride.
What is the SMILES notation for 1-[2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-(6-methoxy-3-pyridinyl)piperidin-4-ol;hydrochloride?
The canonical SMILES for 1-[2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-(6-methoxy-3-pyridinyl)piperidin-4-ol;hydrochloride is CCc1cc(C(O)CN2CCC(O)(c3ccc(OC)nc3)CC2)ccc1O.Cl.
What is the InChIKey of 1-[2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-(6-methoxy-3-pyridinyl)piperidin-4-ol;hydrochloride?
The InChIKey is WRMWBCFLCPOJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4.ClH/c1-3-15-12-16(4-6-18(15)24)19(25)14-23-10-8-21(26,9-11-23)17-5-7-20(27-2)22-13-17;/h4-7,12-13,19,24-26H,3,8-11,14H2,1-2H3;1H.
What are the key properties of 1-[2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-(6-methoxy-3-pyridinyl)piperidin-4-ol;hydrochloride?
1-[2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-(6-methoxy-3-pyridinyl)piperidin-4-ol;hydrochloride has a molecular weight of 408.93 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-(6-methoxy-3-pyridinyl)piperidin-4-ol;hydrochloride is sourced from PubChem (CID 69453220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).