(1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol

C21H34N2O2 — CID 100838911

IUPAC(1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol
SMILESC[C@@H]1CCCC[C@H]1OCCN1CCN(C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C21H34N2O2/c1-18-7-5-6-10-21(18)25-16-15-22-11-13-23(14-12-22)17-20(24)19-8-3-2-4-9-19/h2-4,8-9,18,20-21,24H,5-7,10-17H2,1H3/t18-,20-,21-/m1/s1
InChIKeyGIVOUAYTNYJUGK-HMXCVIKNSA-N
MW346.51 g/mol
LogP2.93
Rot. Bonds7

About (1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol

(1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol (PubChem CID 100838911) has the molecular formula C21H34N2O2 and a molecular weight of 346.51 g/mol. Its IUPAC name is (1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol
PubChem CID100838911
Molecular FormulaC21H34N2O2
Molecular Weight346.51 g/mol
Exact Mass346.26
IUPAC Name(1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol
SMILESC[C@@H]1CCCC[C@H]1OCCN1CCN(C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C21H34N2O2/c1-18-7-5-6-10-21(18)25-16-15-22-11-13-23(14-12-22)17-20(24)19-8-3-2-4-9-19/h2-4,8-9,18,20-21,24H,5-7,10-17H2,1H3/t18-,20-,21-/m1/s1
InChIKeyGIVOUAYTNYJUGK-HMXCVIKNSA-N
XLogP2.93
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol with MolForge

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Related Compounds

3-(2-methylcyclohexyl)oxy-1-phenylpropan-1-ol
CID 116693317
1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-4-propylpiperazine
CID 95284863
1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-4-propylpiperazine
CID 94827999
2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 111113369
(2S)-1-[(2R)-2-methyl-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]propan-2-ol
CID 124840080
2-[4-(3-aminopropyl)piperazin-1-yl]-1-phenylethanol
CID 112513599
[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 111105254
(1S)-2-[4-[[(2S)-oxan-2-yl]methoxy]piperidin-1-yl]-1-phenylethanol
CID 124883143
(1S)-1-phenyl-2-[4-(3-phenylpropyl)piperazin-1-yl]ethanol
CID 95308586
1-phenyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanol
CID 67042484
3-(3,4-dimethylpiperidin-1-yl)-1-phenylpropan-1-ol
CID 22770544
1-phenyl-2-(4-propylpiperidin-1-yl)ethanol
CID 62206996

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol?
The IUPAC name of (1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol (CID 100838911) is (1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol?
The canonical SMILES for (1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol is C[C@@H]1CCCC[C@H]1OCCN1CCN(C[C@@H](O)c2ccccc2)CC1.
What is the InChIKey of (1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol?
The InChIKey is GIVOUAYTNYJUGK-HMXCVIKNSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-18-7-5-6-10-21(18)25-16-15-22-11-13-23(14-12-22)17-20(24)19-8-3-2-4-9-19/h2-4,8-9,18,20-21,24H,5-7,10-17H2,1H3/t18-,20-,21-/m1/s1.
What are the key properties of (1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol?
(1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol has a molecular weight of 346.51 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]-1-phenylethanol is sourced from PubChem (CID 100838911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).