[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride

C29H32ClNO3 — CID 46230942

IUPAC[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride
SMILESCN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OC(=O)c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C29H31NO3.ClH/c1-30-25(20-27(31)22-12-5-2-6-13-22)18-11-19-26(30)21-28(23-14-7-3-8-15-23)33-29(32)24-16-9-4-10-17-24;/h2-10,12-17,25-26,28H,11,18-21H2,1H3;1H/t25-,26+,28+;/m1./s1
InChIKeyGKEBHUWSZCPTCV-ZKHPSEPVSA-N
MW478.03 g/mol
LogP6.52
Rot. Bonds8

About [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride

[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride (PubChem CID 46230942) has the molecular formula C29H32ClNO3 and a molecular weight of 478.03 g/mol. Its IUPAC name is [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride.

Molecular Properties

Compound Name[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride
PubChem CID46230942
Molecular FormulaC29H32ClNO3
Molecular Weight478.03 g/mol
Exact Mass477.21
IUPAC Name[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride
SMILESCN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OC(=O)c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C29H31NO3.ClH/c1-30-25(20-27(31)22-12-5-2-6-13-22)18-11-19-26(30)21-28(23-14-7-3-8-15-23)33-29(32)24-16-9-4-10-17-24;/h2-10,12-17,25-26,28H,11,18-21H2,1H3;1H/t25-,26+,28+;/m1./s1
InChIKeyGKEBHUWSZCPTCV-ZKHPSEPVSA-N
XLogP6.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.03
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride with MolForge

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Related Compounds

[2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] acetate
CID 74412786
[2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate
CID 75180091
2-[6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone chloride
CID 71296873
2-[6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
CID 162817774
2,4-bis(4-chlorophenyl)-1,5-bis(1-methyl-6-phenacylpiperidin-2-yl)pentan-3-one
CID 174409321
2-[6-[2-(2,3-dihydroxyphenyl)-2-hydroxyethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
CID 162817773
1-(4-methoxyphenyl)-2-[6-[2-(4-methoxyphenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone;hydrochloride
CID 45048917
2-[(6R)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanone
CID 11393016
1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone
CID 22719915
[(1S)-1-phenyl-2-piperidin-1-ylethyl] benzoate
CID 177441507
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
[(Z)-1-phenylpent-3-enyl] benzoate
CID 15142799

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride?
The IUPAC name of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride (CID 46230942) is [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride.
What is the SMILES notation for [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride?
The canonical SMILES for [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride is CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OC(=O)c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride?
The InChIKey is GKEBHUWSZCPTCV-ZKHPSEPVSA-N. The full InChI is InChI=1S/C29H31NO3.ClH/c1-30-25(20-27(31)22-12-5-2-6-13-22)18-11-19-26(30)21-28(23-14-7-3-8-15-23)33-29(32)24-16-9-4-10-17-24;/h2-10,12-17,25-26,28H,11,18-21H2,1H3;1H/t25-,26+,28+;/m1./s1.
What are the key properties of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride?
[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride has a molecular weight of 478.03 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] benzoate;hydrochloride is sourced from PubChem (CID 46230942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).