(2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol

C20H35NO2 — CID 42587992

IUPAC(2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol
SMILESC#CC1(OC[C@@H](O)CN2C(C)(C)CCCC2(C)C)CCCCC1
InChIInChI=1S/C20H35NO2/c1-6-20(13-8-7-9-14-20)23-16-17(22)15-21-18(2,3)11-10-12-19(21,4)5/h1,17,22H,7-16H2,2-5H3/t17-/m0/s1
InChIKeyZDVTUYCBMIYESX-KRWDZBQOSA-N
MW321.51 g/mol
LogP3.74
Rot. Bonds5

About (2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol

(2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol (PubChem CID 42587992) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is (2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol
PubChem CID42587992
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name(2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol
SMILESC#CC1(OC[C@@H](O)CN2C(C)(C)CCCC2(C)C)CCCCC1
InChIInChI=1S/C20H35NO2/c1-6-20(13-8-7-9-14-20)23-16-17(22)15-21-18(2,3)11-10-12-19(21,4)5/h1,17,22H,7-16H2,2-5H3/t17-/m0/s1
InChIKeyZDVTUYCBMIYESX-KRWDZBQOSA-N
XLogP3.74
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol with MolForge

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Related Compounds

1-(4-ethylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol;dihydrochloride
CID 16876949
1-(1-ethynylcyclohexyl)oxy-3-(3-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 16876933
(2S)-1-(4-benzylpiperazin-1-yl)-3-(1-ethynylcyclohexyl)oxypropan-2-ol
CID 30726256
1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16876951
(2S)-1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 30844632
1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3039523
1-(1-ethynylcyclohexyl)oxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3039522
methyl 2-(1-ethynylcyclopentyl)oxyacetate
CID 18000984
2-[2-[4-[(2S)-3-(1-ethynylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 30726265
1-(3-methylthiophen-2-yl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol
CID 3065855
1-(4-methoxythiophen-3-yl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 3065858
1-(2,2,6,6-tetramethylpiperidin-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807376

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol (CID 42587992) is (2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol is C#CC1(OC[C@@H](O)CN2C(C)(C)CCCC2(C)C)CCCCC1.
What is the InChIKey of (2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol?
The InChIKey is ZDVTUYCBMIYESX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H35NO2/c1-6-20(13-8-7-9-14-20)23-16-17(22)15-21-18(2,3)11-10-12-19(21,4)5/h1,17,22H,7-16H2,2-5H3/t17-/m0/s1.
What are the key properties of (2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol?
(2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol has a molecular weight of 321.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 42587992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).