(1S)-2-[(2R,6S)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol

C22H27NO — CID 12018177

IUPAC(1S)-2-[(2R,6S)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol
SMILESCN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C22H27NO/c1-23-20(16-15-18-9-4-2-5-10-18)13-8-14-21(23)17-22(24)19-11-6-3-7-12-19/h2-7,9-12,15-16,20-22,24H,8,13-14,17H2,1H3/b16-15+/t20-,21+,22-/m0/s1
InChIKeyIKYXUFYHDWVXST-HTNBDEJSSA-N
MW321.46 g/mol
LogP4.68
Rot. Bonds5

About (1S)-2-[(2R,6S)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol

(1S)-2-[(2R,6S)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol (PubChem CID 12018177) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (1S)-2-[(2R,6S)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[(2R,6S)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol
PubChem CID12018177
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(1S)-2-[(2R,6S)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol
SMILESCN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C22H27NO/c1-23-20(16-15-18-9-4-2-5-10-18)13-8-14-21(23)17-22(24)19-11-6-3-7-12-19/h2-7,9-12,15-16,20-22,24H,8,13-14,17H2,1H3/b16-15+/t20-,21+,22-/m0/s1
InChIKeyIKYXUFYHDWVXST-HTNBDEJSSA-N
XLogP4.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2R,6S)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol?
The IUPAC name of (1S)-2-[(2R,6S)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol (CID 12018177) is (1S)-2-[(2R,6S)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[(2R,6S)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol?
The canonical SMILES for (1S)-2-[(2R,6S)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol is CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1/C=C/c1ccccc1.
What is the InChIKey of (1S)-2-[(2R,6S)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol?
The InChIKey is IKYXUFYHDWVXST-HTNBDEJSSA-N. The full InChI is InChI=1S/C22H27NO/c1-23-20(16-15-18-9-4-2-5-10-18)13-8-14-21(23)17-22(24)19-11-6-3-7-12-19/h2-7,9-12,15-16,20-22,24H,8,13-14,17H2,1H3/b16-15+/t20-,21+,22-/m0/s1.
What are the key properties of (1S)-2-[(2R,6S)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol?
(1S)-2-[(2R,6S)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol has a molecular weight of 321.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2R,6S)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol is sourced from PubChem (CID 12018177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).