4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol

C26H33NO2 — CID 45175998

IUPAC4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(CN2CCCC(CO)(CCc3ccccc3)C2)cc1
InChIInChI=1S/C26H33NO2/c1-25(2,29)16-13-23-9-11-24(12-10-23)19-27-18-6-15-26(20-27,21-28)17-14-22-7-4-3-5-8-22/h3-5,7-12,28-29H,6,14-15,17-21H2,1-2H3
InChIKeyAYHVXDMDWRTPKQ-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.02
Rot. Bonds6

About 4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol

4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 45175998) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID45175998
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(CN2CCCC(CO)(CCc3ccccc3)C2)cc1
InChIInChI=1S/C26H33NO2/c1-25(2,29)16-13-23-9-11-24(12-10-23)19-27-18-6-15-26(20-27,21-28)17-14-22-7-4-3-5-8-22/h3-5,7-12,28-29H,6,14-15,17-21H2,1-2H3
InChIKeyAYHVXDMDWRTPKQ-UHFFFAOYSA-N
XLogP4.02
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol with MolForge

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Related Compounds

[(3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 25309995
[(3R)-1-[[5-(methoxymethyl)furan-2-yl]methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 25449478
[(3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 26405340
4-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034615
[(3R)-1-[(4-chlorophenyl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
CID 25305426
[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 42197449
[1-[(1-methylimidazol-2-yl)methyl]-3-(3-phenylpropyl)piperidin-3-yl]methanol
CID 45203607
4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 97131766
[(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 42595878
4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol
CID 16676314
[(3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 25274405
3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034614

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol (CID 45175998) is 4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(CN2CCCC(CO)(CCc3ccccc3)C2)cc1.
What is the InChIKey of 4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is AYHVXDMDWRTPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2/c1-25(2,29)16-13-23-9-11-24(12-10-23)19-27-18-6-15-26(20-27,21-28)17-14-22-7-4-3-5-8-22/h3-5,7-12,28-29H,6,14-15,17-21H2,1-2H3.
What are the key properties of 4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol?
4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 391.56 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 45175998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).