1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one

C22H27NO3 — CID 171979689

IUPAC1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one
SMILESCC(C)Oc1ccccc1C1CC(=O)C(C)(O)CN1Cc1ccccc1
InChIInChI=1S/C22H27NO3/c1-16(2)26-20-12-8-7-11-18(20)19-13-21(24)22(3,25)15-23(19)14-17-9-5-4-6-10-17/h4-12,16,19,25H,13-15H2,1-3H3
InChIKeyIVDBFUOLLLNMIE-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.74
Rot. Bonds5

About 1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one

1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one (PubChem CID 171979689) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one.

Molecular Properties

Compound Name1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one
PubChem CID171979689
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one
SMILESCC(C)Oc1ccccc1C1CC(=O)C(C)(O)CN1Cc1ccccc1
InChIInChI=1S/C22H27NO3/c1-16(2)26-20-12-8-7-11-18(20)19-13-21(24)22(3,25)15-23(19)14-17-9-5-4-6-10-17/h4-12,16,19,25H,13-15H2,1-3H3
InChIKeyIVDBFUOLLLNMIE-UHFFFAOYSA-N
XLogP3.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one
CID 95988908
8-benzyl-3-(2-propan-2-yloxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171954961
3-benzyl-2-(2-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779556
benzyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1351853
(2S,3S)-1-benzyl-2,3-dimethylazetidin-3-ol
CID 10774084
2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine
CID 141279252
1-cyclopropyl-2-propan-2-yloxybenzene
CID 121339492
(3S,4R,6R)-1-benzyl-3-methyl-6-phenylpiperidine-3,4-diol
CID 124835491
1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde
CID 174872704
[(1R,2R)-2-(2-propan-2-yloxyphenyl)cyclopropyl]methanol
CID 10632110
methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
CID 100906380
cyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854673

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one?
The IUPAC name of 1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one (CID 171979689) is 1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one.
What is the SMILES notation for 1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one?
The canonical SMILES for 1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one is CC(C)Oc1ccccc1C1CC(=O)C(C)(O)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one?
The InChIKey is IVDBFUOLLLNMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-16(2)26-20-12-8-7-11-18(20)19-13-21(24)22(3,25)15-23(19)14-17-9-5-4-6-10-17/h4-12,16,19,25H,13-15H2,1-3H3.
What are the key properties of 1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one?
1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one has a molecular weight of 353.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-hydroxy-5-methyl-2-(2-propan-2-yloxyphenyl)piperidin-4-one is sourced from PubChem (CID 171979689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).