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

C22H30NO2+ — CID 7314452

IUPAC(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
SMILESC[C@@H]1C[C@@H](C)C[NH+](C[C@H](O)COc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C22H29NO2/c1-17-12-18(2)14-23(13-17)15-21(24)16-25-22-10-8-20(9-11-22)19-6-4-3-5-7-19/h3-11,17-18,21,24H,12-16H2,1-2H3/p+1/t17-,18-,21+/m1/s1
InChIKeyMMIRJOKAHDIIIE-OPYAIIAOSA-O
MW340.49 g/mol
LogP2.65
Rot. Bonds6

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

(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol (PubChem CID 7314452) has the molecular formula C22H30NO2+ and a molecular weight of 340.49 g/mol. Its IUPAC name is (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
PubChem CID7314452
Molecular FormulaC22H30NO2+
Molecular Weight340.49 g/mol
Exact Mass340.23
IUPAC Name(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
SMILESC[C@@H]1C[C@@H](C)C[NH+](C[C@H](O)COc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C22H29NO2/c1-17-12-18(2)14-23(13-17)15-21(24)16-25-22-10-8-20(9-11-22)19-6-4-3-5-7-19/h3-11,17-18,21,24H,12-16H2,1-2H3/p+1/t17-,18-,21+/m1/s1
InChIKeyMMIRJOKAHDIIIE-OPYAIIAOSA-O
XLogP2.65
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 7058675
1-(3,5-dimethylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 4914511
(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7375715
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
(2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 51859215
(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7329915
(2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7058695
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol
CID 7730793
1-(4-methylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 2939361
[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium
CID 51859248
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 7721909

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol (CID 7314452) is (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol is C[C@@H]1C[C@@H](C)C[NH+](C[C@H](O)COc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The InChIKey is MMIRJOKAHDIIIE-OPYAIIAOSA-O. The full InChI is InChI=1S/C22H29NO2/c1-17-12-18(2)14-23(13-17)15-21(24)16-25-22-10-8-20(9-11-22)19-6-4-3-5-7-19/h3-11,17-18,21,24H,12-16H2,1-2H3/p+1/t17-,18-,21+/m1/s1.
What are the key properties of (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol has a molecular weight of 340.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 7314452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).