1-[1-benzyl-2-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1-phenylethanol

C28H33NO2 — CID 21436179

IUPAC1-[1-benzyl-2-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1-phenylethanol
SMILESCOc1ccc(CC2C(C(C)(O)c3ccccc3)CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C28H33NO2/c1-28(30,24-12-7-4-8-13-24)26-14-9-19-29(21-23-10-5-3-6-11-23)27(26)20-22-15-17-25(31-2)18-16-22/h3-8,10-13,15-18,26-27,30H,9,14,19-21H2,1-2H3
InChIKeyXCUTZCUOBFOZHE-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.43
Rot. Bonds7

About 1-[1-benzyl-2-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1-phenylethanol

1-[1-benzyl-2-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1-phenylethanol (PubChem CID 21436179) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-[1-benzyl-2-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1-phenylethanol.

Molecular Properties

Compound Name1-[1-benzyl-2-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1-phenylethanol
PubChem CID21436179
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name1-[1-benzyl-2-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1-phenylethanol
SMILESCOc1ccc(CC2C(C(C)(O)c3ccccc3)CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C28H33NO2/c1-28(30,24-12-7-4-8-13-24)26-14-9-19-29(21-23-10-5-3-6-11-23)27(26)20-22-15-17-25(31-2)18-16-22/h3-8,10-13,15-18,26-27,30H,9,14,19-21H2,1-2H3
InChIKeyXCUTZCUOBFOZHE-UHFFFAOYSA-N
XLogP5.43
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
[1-benzyl-2-(4-methoxyphenyl)piperidin-3-yl]methanol
CID 168870314
benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 21436242
(2S,3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxamide
CID 102386977
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
[(E)-[(2R,3S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-3-methylpiperidin-4-ylidene]methyl]-trimethylsilane
CID 24938410
N-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-2-amine
CID 62580916
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol
CID 128974487
(2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155860599

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-2-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1-phenylethanol?
The IUPAC name of 1-[1-benzyl-2-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1-phenylethanol (CID 21436179) is 1-[1-benzyl-2-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1-phenylethanol.
What is the SMILES notation for 1-[1-benzyl-2-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1-phenylethanol?
The canonical SMILES for 1-[1-benzyl-2-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1-phenylethanol is COc1ccc(CC2C(C(C)(O)c3ccccc3)CCCN2Cc2ccccc2)cc1.
What is the InChIKey of 1-[1-benzyl-2-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1-phenylethanol?
The InChIKey is XCUTZCUOBFOZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2/c1-28(30,24-12-7-4-8-13-24)26-14-9-19-29(21-23-10-5-3-6-11-23)27(26)20-22-15-17-25(31-2)18-16-22/h3-8,10-13,15-18,26-27,30H,9,14,19-21H2,1-2H3.
What are the key properties of 1-[1-benzyl-2-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1-phenylethanol?
1-[1-benzyl-2-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1-phenylethanol has a molecular weight of 415.58 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-2-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1-phenylethanol is sourced from PubChem (CID 21436179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).