2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol

C20H31NO3 — CID 97148098

IUPAC2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol
SMILESCC(C)=CC[C@]1(CO)CCCN(Cc2ccccc2OCCO)C1
InChIInChI=1S/C20H31NO3/c1-17(2)8-10-20(16-23)9-5-11-21(15-20)14-18-6-3-4-7-19(18)24-13-12-22/h3-4,6-8,22-23H,5,9-16H2,1-2H3/t20-/m1/s1
InChIKeyJDYFYXULWDUBOU-HXUWFJFHSA-N
MW333.47 g/mol
LogP2.99
Rot. Bonds8

About 2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol

2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol (PubChem CID 97148098) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol
PubChem CID97148098
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol
SMILESCC(C)=CC[C@]1(CO)CCCN(Cc2ccccc2OCCO)C1
InChIInChI=1S/C20H31NO3/c1-17(2)8-10-20(16-23)9-5-11-21(15-20)14-18-6-3-4-7-19(18)24-13-12-22/h3-4,6-8,22-23H,5,9-16H2,1-2H3/t20-/m1/s1
InChIKeyJDYFYXULWDUBOU-HXUWFJFHSA-N
XLogP2.99
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methyl]phenoxy]ethanol
CID 26404101
(3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidin-3-ol
CID 95891655
(3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97146753
[1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol
CID 70711017
[(3S)-1-(furan-3-ylmethyl)-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol
CID 97122464
(3S)-1'-[[2-(2-hydroxyethoxy)phenyl]methyl]-1-methylspiro[indole-3,3'-piperidine]-2-one
CID 95725294
[1-[(2-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 45213151
[1-[(2-cyclopentyloxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72863715
2-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 133113884
N-[[2-(2-hydroxyethoxy)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxamide
CID 111459270
[(3S)-3-(cyclopropylmethyl)-1-[[2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]methanol
CID 97123129
2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride
CID 154900743

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol (CID 97148098) is 2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol is CC(C)=CC[C@]1(CO)CCCN(Cc2ccccc2OCCO)C1.
What is the InChIKey of 2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol?
The InChIKey is JDYFYXULWDUBOU-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H31NO3/c1-17(2)8-10-20(16-23)9-5-11-21(15-20)14-18-6-3-4-7-19(18)24-13-12-22/h3-4,6-8,22-23H,5,9-16H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol?
2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol has a molecular weight of 333.47 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 97148098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).