(3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol

C23H31NO3 — CID 134695436

IUPAC(3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol
SMILESCCc1ccccc1OCCN1CC[C@H](O)[C@](CO)(Cc2ccccc2)C1
InChIInChI=1S/C23H31NO3/c1-2-20-10-6-7-11-21(20)27-15-14-24-13-12-22(26)23(17-24,18-25)16-19-8-4-3-5-9-19/h3-11,22,25-26H,2,12-18H2,1H3/t22-,23+/m0/s1
InChIKeyWRDGVWZULUZGMB-XZOQPEGZSA-N
MW369.51 g/mol
LogP2.92
Rot. Bonds8

About (3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol

(3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol (PubChem CID 134695436) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol
PubChem CID134695436
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol
SMILESCCc1ccccc1OCCN1CC[C@H](O)[C@](CO)(Cc2ccccc2)C1
InChIInChI=1S/C23H31NO3/c1-2-20-10-6-7-11-21(20)27-15-14-24-13-12-22(26)23(17-24,18-25)16-19-8-4-3-5-9-19/h3-11,22,25-26H,2,12-18H2,1H3/t22-,23+/m0/s1
InChIKeyWRDGVWZULUZGMB-XZOQPEGZSA-N
XLogP2.92
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol
CID 155497301
(3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135099672
1-[3-(2-ethylphenoxy)propyl]piperidin-4-ol
CID 39363366
1-[2-(2-ethylphenoxy)ethyl]piperidine-4-carbonitrile
CID 39359827
(3aR,6aS)-2-[2-(2-ethylphenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138809274
(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid
CID 135103190
1-[2-(2-benzylphenoxy)ethyl]-4-ethylpiperazine
CID 2960969
(3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134702520
1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 155500037
2-(2-ethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 78760389
1-(4-benzylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 2476156
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of (3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol (CID 134695436) is (3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for (3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for (3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol is CCc1ccccc1OCCN1CC[C@H](O)[C@](CO)(Cc2ccccc2)C1.
What is the InChIKey of (3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol?
The InChIKey is WRDGVWZULUZGMB-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H31NO3/c1-2-20-10-6-7-11-21(20)27-15-14-24-13-12-22(26)23(17-24,18-25)16-19-8-4-3-5-9-19/h3-11,22,25-26H,2,12-18H2,1H3/t22-,23+/m0/s1.
What are the key properties of (3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol?
(3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol has a molecular weight of 369.51 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 134695436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).