1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one

C21H22ClNO2 — CID 16737018

IUPAC1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one
SMILESCC1C(=O)C(C)C(c2ccccc2)N(C(=O)CCl)C1c1ccccc1
InChIInChI=1S/C21H22ClNO2/c1-14-19(16-9-5-3-6-10-16)23(18(24)13-22)20(15(2)21(14)25)17-11-7-4-8-12-17/h3-12,14-15,19-20H,13H2,1-2H3
InChIKeyVFAZYGRLPLNCKF-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.39
Rot. Bonds3

About 1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one

1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one (PubChem CID 16737018) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is 1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one.

Molecular Properties

Compound Name1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one
PubChem CID16737018
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one
SMILESCC1C(=O)C(C)C(c2ccccc2)N(C(=O)CCl)C1c1ccccc1
InChIInChI=1S/C21H22ClNO2/c1-14-19(16-9-5-3-6-10-16)23(18(24)13-22)20(15(2)21(14)25)17-11-7-4-8-12-17/h3-12,14-15,19-20H,13H2,1-2H3
InChIKeyVFAZYGRLPLNCKF-UHFFFAOYSA-N
XLogP4.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R,5R,6R)-3,5-dimethyl-4-oxo-2,6-diphenylpiperidine-1-carboxylate
CID 102317060
2-[2-[(2S,3S)-2,3-diphenylaziridin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 101049937
(2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
CID 7072936
3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
CID 3672350
methyl (4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate
CID 70336328
methyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate
CID 11737672
methyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate
CID 154856703
3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2,6-diphenylpiperidin-4-one
CID 25270970
1-[(2S,3R)-2,3-diphenylaziridin-1-yl]-2,2-dimethylpropan-1-one
CID 14925845
[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
CID 12739484
(4R,5S)-1,4-dimethyl-5-phenyl-3-propanoylimidazolidin-2-one
CID 59890448
2-chloro-1-[5-methyl-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]ethanone
CID 17371182

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one?
The IUPAC name of 1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one (CID 16737018) is 1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one.
What is the SMILES notation for 1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one?
The canonical SMILES for 1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one is CC1C(=O)C(C)C(c2ccccc2)N(C(=O)CCl)C1c1ccccc1.
What is the InChIKey of 1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one?
The InChIKey is VFAZYGRLPLNCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-14-19(16-9-5-3-6-10-16)23(18(24)13-22)20(15(2)21(14)25)17-11-7-4-8-12-17/h3-12,14-15,19-20H,13H2,1-2H3.
What are the key properties of 1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one?
1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one has a molecular weight of 355.87 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one is sourced from PubChem (CID 16737018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).