1-benzyl-3-methyl-5-phenacylpiperidin-4-one

C21H23NO2 — CID 21498288

IUPAC1-benzyl-3-methyl-5-phenacylpiperidin-4-one
SMILESCC1CN(Cc2ccccc2)CC(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C21H23NO2/c1-16-13-22(14-17-8-4-2-5-9-17)15-19(21(16)24)12-20(23)18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3
InChIKeyCBTCYUAIWKULQM-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.60
Rot. Bonds5

About 1-benzyl-3-methyl-5-phenacylpiperidin-4-one

1-benzyl-3-methyl-5-phenacylpiperidin-4-one (PubChem CID 21498288) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-benzyl-3-methyl-5-phenacylpiperidin-4-one.

Molecular Properties

Compound Name1-benzyl-3-methyl-5-phenacylpiperidin-4-one
PubChem CID21498288
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name1-benzyl-3-methyl-5-phenacylpiperidin-4-one
SMILESCC1CN(Cc2ccccc2)CC(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C21H23NO2/c1-16-13-22(14-17-8-4-2-5-9-17)15-19(21(16)24)12-20(23)18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3
InChIKeyCBTCYUAIWKULQM-UHFFFAOYSA-N
XLogP3.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone
CID 146163387
[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
CID 69456850
1-benzyl-3-methylpiperidin-4-one
CID 560965
3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-4-phenylbutanamide
CID 55742680
1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 158824822
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451795
2-(1-benzylazetidin-3-yl)acetamide
CID 67172961
N-[4-[2-(1-benzylpiperidin-4-yl)acetyl]phenyl]acetamide
CID 19968938

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-5-phenacylpiperidin-4-one?
The IUPAC name of 1-benzyl-3-methyl-5-phenacylpiperidin-4-one (CID 21498288) is 1-benzyl-3-methyl-5-phenacylpiperidin-4-one.
What is the SMILES notation for 1-benzyl-3-methyl-5-phenacylpiperidin-4-one?
The canonical SMILES for 1-benzyl-3-methyl-5-phenacylpiperidin-4-one is CC1CN(Cc2ccccc2)CC(CC(=O)c2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-methyl-5-phenacylpiperidin-4-one?
The InChIKey is CBTCYUAIWKULQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-16-13-22(14-17-8-4-2-5-9-17)15-19(21(16)24)12-20(23)18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3.
What are the key properties of 1-benzyl-3-methyl-5-phenacylpiperidin-4-one?
1-benzyl-3-methyl-5-phenacylpiperidin-4-one has a molecular weight of 321.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-5-phenacylpiperidin-4-one is sourced from PubChem (CID 21498288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).