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

C17H27ClN2O2 — CID 100866973

IUPAC(2R)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol
SMILESCC[C@@H]1CN(C[C@@H](O)c2ccccc2Cl)CCN1C[C@@H](C)O
InChIInChI=1S/C17H27ClN2O2/c1-3-14-11-19(8-9-20(14)10-13(2)21)12-17(22)15-6-4-5-7-16(15)18/h4-7,13-14,17,21-22H,3,8-12H2,1-2H3/t13-,14-,17-/m1/s1
InChIKeyNCDFRZOLUZQLRI-CKEIUWERSA-N
MW326.87 g/mol
LogP2.15
Rot. Bonds6

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

(2R)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol (PubChem CID 100866973) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is (2R)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol
PubChem CID100866973
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name(2R)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol
SMILESCC[C@@H]1CN(C[C@@H](O)c2ccccc2Cl)CCN1C[C@@H](C)O
InChIInChI=1S/C17H27ClN2O2/c1-3-14-11-19(8-9-20(14)10-13(2)21)12-17(22)15-6-4-5-7-16(15)18/h4-7,13-14,17,21-22H,3,8-12H2,1-2H3/t13-,14-,17-/m1/s1
InChIKeyNCDFRZOLUZQLRI-CKEIUWERSA-N
XLogP2.15
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol (CID 100866973) is (2R)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol is CC[C@@H]1CN(C[C@@H](O)c2ccccc2Cl)CCN1C[C@@H](C)O.
What is the InChIKey of (2R)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol?
The InChIKey is NCDFRZOLUZQLRI-CKEIUWERSA-N. The full InChI is InChI=1S/C17H27ClN2O2/c1-3-14-11-19(8-9-20(14)10-13(2)21)12-17(22)15-6-4-5-7-16(15)18/h4-7,13-14,17,21-22H,3,8-12H2,1-2H3/t13-,14-,17-/m1/s1.
What are the key properties of (2R)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol?
(2R)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol has a molecular weight of 326.87 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 100866973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).