(2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol

C24H34NO2+ — CID 51859215

IUPAC(2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
SMILESCC[N+]1(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C24H34NO2/c1-4-25(15-19(2)14-20(3)16-25)17-23(26)18-27-24-12-10-22(11-13-24)21-8-6-5-7-9-21/h5-13,19-20,23,26H,4,14-18H2,1-3H3/q+1/t19-,20+,23-,25?/m0/s1
InChIKeyRQMGHMQKNALBEM-NTPPTQMCSA-N
MW368.54 g/mol
LogP4.61
Rot. Bonds7

About (2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol

(2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol (PubChem CID 51859215) has the molecular formula C24H34NO2+ and a molecular weight of 368.54 g/mol. Its IUPAC name is (2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
PubChem CID51859215
Molecular FormulaC24H34NO2+
Molecular Weight368.54 g/mol
Exact Mass368.26
IUPAC Name(2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
SMILESCC[N+]1(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C24H34NO2/c1-4-25(15-19(2)14-20(3)16-25)17-23(26)18-27-24-12-10-22(11-13-24)21-8-6-5-7-9-21/h5-13,19-20,23,26H,4,14-18H2,1-3H3/q+1/t19-,20+,23-,25?/m0/s1
InChIKeyRQMGHMQKNALBEM-NTPPTQMCSA-N
XLogP4.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 91670465
1-(3,5-dimethylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 4914511
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7314452
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 51859235
[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium
CID 51859248
1-(4-methylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 2939361
(2R)-1-bromo-3-(4-phenylphenoxy)propan-2-ol
CID 101048888
(2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798749
1-(4-ethylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 3578916
(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 51422999
(2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798767
(2R)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798764

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol (CID 51859215) is (2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol is CC[N+]1(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C[C@H](C)C[C@H](C)C1.
What is the InChIKey of (2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The InChIKey is RQMGHMQKNALBEM-NTPPTQMCSA-N. The full InChI is InChI=1S/C24H34NO2/c1-4-25(15-19(2)14-20(3)16-25)17-23(26)18-27-24-12-10-22(11-13-24)21-8-6-5-7-9-21/h5-13,19-20,23,26H,4,14-18H2,1-3H3/q+1/t19-,20+,23-,25?/m0/s1.
What are the key properties of (2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
(2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol has a molecular weight of 368.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 51859215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).