(2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol

C19H32NO3+ — CID 7165333

IUPAC(2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
SMILESCCc1ccc(OCCOC[C@H](O)C[NH+]2CCC[C@H](C)C2)cc1
InChIInChI=1S/C19H31NO3/c1-3-17-6-8-19(9-7-17)23-12-11-22-15-18(21)14-20-10-4-5-16(2)13-20/h6-9,16,18,21H,3-5,10-15H2,1-2H3/p+1/t16-,18+/m0/s1
InChIKeyJFSVRFATAVSEMD-FUHWJXTLSA-O
MW322.47 g/mol
LogP1.32
Rot. Bonds9

About (2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol

(2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol (PubChem CID 7165333) has the molecular formula C19H32NO3+ and a molecular weight of 322.47 g/mol. Its IUPAC name is (2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
PubChem CID7165333
Molecular FormulaC19H32NO3+
Molecular Weight322.47 g/mol
Exact Mass322.24
IUPAC Name(2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
SMILESCCc1ccc(OCCOC[C@H](O)C[NH+]2CCC[C@H](C)C2)cc1
InChIInChI=1S/C19H31NO3/c1-3-17-6-8-19(9-7-17)23-12-11-22-15-18(21)14-20-10-4-5-16(2)13-20/h6-9,16,18,21H,3-5,10-15H2,1-2H3/p+1/t16-,18+/m0/s1
InChIKeyJFSVRFATAVSEMD-FUHWJXTLSA-O
XLogP1.32
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol
CID 7165345
(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7112419
1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7125580
1-[4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7125579
1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 4743198
(2R)-1-(cyclopentylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
CID 70674125
1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
CID 4106588
(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol
CID 9498873
(2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120799
(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 7165481
(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208
(2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178944

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol (CID 7165333) is (2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol is CCc1ccc(OCCOC[C@H](O)C[NH+]2CCC[C@H](C)C2)cc1.
What is the InChIKey of (2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol?
The InChIKey is JFSVRFATAVSEMD-FUHWJXTLSA-O. The full InChI is InChI=1S/C19H31NO3/c1-3-17-6-8-19(9-7-17)23-12-11-22-15-18(21)14-20-10-4-5-16(2)13-20/h6-9,16,18,21H,3-5,10-15H2,1-2H3/p+1/t16-,18+/m0/s1.
What are the key properties of (2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol?
(2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol has a molecular weight of 322.47 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7165333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).