(2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol

C22H39NO2 — CID 42443395

IUPAC(2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@@H]1C[C@@H](C)CN(C[C@@H](O)COCCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C22H39NO2/c1-16-5-17(2)13-23(12-16)14-21(24)15-25-4-3-22-9-18-6-19(10-22)8-20(7-18)11-22/h16-21,24H,3-15H2,1-2H3/t16-,17-,18?,19?,20?,21-,22?/m1/s1
InChIKeyVTOTZHZPJYFTJL-OWFIIGRXSA-N
MW349.56 g/mol
LogP3.95
Rot. Bonds7

About (2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol

(2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 42443395) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is (2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID42443395
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name(2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@@H]1C[C@@H](C)CN(C[C@@H](O)COCCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C22H39NO2/c1-16-5-17(2)13-23(12-16)14-21(24)15-25-4-3-22-9-18-6-19(10-22)8-20(7-18)11-22/h16-21,24H,3-15H2,1-2H3/t16-,17-,18?,19?,20?,21-,22?/m1/s1
InChIKeyVTOTZHZPJYFTJL-OWFIIGRXSA-N
XLogP3.95
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-adamantyl)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2882803
1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 2870462
(2R)-1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-ol
CID 7058348
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 2867092
1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2769769
(2R)-1-[2-(1-adamantyl)ethoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 7482174
1-[2-(1-adamantyl)ethoxy]-3-(tert-butylamino)propan-2-ol;hydrochloride
CID 2834353
(2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070606
1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 4258046
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2856044
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 2770538
(2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120799

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol (CID 42443395) is (2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol is C[C@@H]1C[C@@H](C)CN(C[C@@H](O)COCCC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of (2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is VTOTZHZPJYFTJL-OWFIIGRXSA-N. The full InChI is InChI=1S/C22H39NO2/c1-16-5-17(2)13-23(12-16)14-21(24)15-25-4-3-22-9-18-6-19(10-22)8-20(7-18)11-22/h16-21,24H,3-15H2,1-2H3/t16-,17-,18?,19?,20?,21-,22?/m1/s1.
What are the key properties of (2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
(2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 349.56 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 42443395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).