(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol

C21H27NO2 — CID 51422999

IUPAC(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
SMILESC[C@H]1CCCN(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C21H27NO2/c1-17-6-5-13-22(14-17)15-20(23)16-24-21-11-9-19(10-12-21)18-7-3-2-4-8-18/h2-4,7-12,17,20,23H,5-6,13-16H2,1H3/t17-,20-/m0/s1
InChIKeyWQSJKFDKTGKSBV-PXNSSMCTSA-N
MW325.45 g/mol
LogP3.83
Rot. Bonds6

About (2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol

(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol (PubChem CID 51422999) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
PubChem CID51422999
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
SMILESC[C@H]1CCCN(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C21H27NO2/c1-17-6-5-13-22(14-17)15-20(23)16-24-21-11-9-19(10-12-21)18-7-3-2-4-8-18/h2-4,7-12,17,20,23H,5-6,13-16H2,1H3/t17-,20-/m0/s1
InChIKeyWQSJKFDKTGKSBV-PXNSSMCTSA-N
XLogP3.83
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 7447463
1-(3,5-dimethylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 4914511
1-(4-methylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 2939361
1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7125581
N-[4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]acetamide
CID 51422944
3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile
CID 43288589
1-(2-fluorophenoxy)-3-(3-methylpiperidin-1-yl)propan-2-ol
CID 3659665
1-(4-ethylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 3578916
(3R)-1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-3-ol
CID 100835791
1-(3-methylpiperidin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol chloride
CID 21237412
1-[3-[4-(4-chlorophenyl)phenoxy]-2-hydroxypropyl]piperidin-3-ol
CID 21396143
1-[3-(azepan-1-yl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 111108788

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol (CID 51422999) is (2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol is C[C@H]1CCCN(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of (2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The InChIKey is WQSJKFDKTGKSBV-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H27NO2/c1-17-6-5-13-22(14-17)15-20(23)16-24-21-11-9-19(10-12-21)18-7-3-2-4-8-18/h2-4,7-12,17,20,23H,5-6,13-16H2,1H3/t17-,20-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol has a molecular weight of 325.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 51422999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).