(2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol

C16H25ClN2O2 — CID 124780336

IUPAC(2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN(C[C@@H](O)c2ccccc2Cl)C[C@H]1C
InChIInChI=1S/C16H25ClN2O2/c1-12-9-18(7-8-19(12)10-13(2)20)11-16(21)14-5-3-4-6-15(14)17/h3-6,12-13,16,20-21H,7-11H2,1-2H3/t12-,13+,16-/m1/s1
InChIKeyVGBSXSWRINQZNL-DVOMOZLQSA-N
MW312.84 g/mol
LogP1.76
Rot. Bonds5

About (2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol

(2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol (PubChem CID 124780336) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is (2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol
PubChem CID124780336
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name(2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN(C[C@@H](O)c2ccccc2Cl)C[C@H]1C
InChIInChI=1S/C16H25ClN2O2/c1-12-9-18(7-8-19(12)10-13(2)20)11-16(21)14-5-3-4-6-15(14)17/h3-6,12-13,16,20-21H,7-11H2,1-2H3/t12-,13+,16-/m1/s1
InChIKeyVGBSXSWRINQZNL-DVOMOZLQSA-N
XLogP1.76
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol (CID 124780336) is (2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol is C[C@H](O)CN1CCN(C[C@@H](O)c2ccccc2Cl)C[C@H]1C.
What is the InChIKey of (2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol?
The InChIKey is VGBSXSWRINQZNL-DVOMOZLQSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-12-9-18(7-8-19(12)10-13(2)20)11-16(21)14-5-3-4-6-15(14)17/h3-6,12-13,16,20-21H,7-11H2,1-2H3/t12-,13+,16-/m1/s1.
What are the key properties of (2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol?
(2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol has a molecular weight of 312.84 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 124780336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).