2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione

C22H29NO3 — CID 2431807

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(CC(=O)N2CCC(Cc3ccccc3)CC2)C(=O)C1
InChIInChI=1S/C22H29NO3/c1-22(2)14-19(24)18(20(25)15-22)13-21(26)23-10-8-17(9-11-23)12-16-6-4-3-5-7-16/h3-7,17-18H,8-15H2,1-2H3
InChIKeyFMBORVUJJAKMSG-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.43
Rot. Bonds4

About 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 2431807) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID2431807
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(CC(=O)N2CCC(Cc3ccccc3)CC2)C(=O)C1
InChIInChI=1S/C22H29NO3/c1-22(2)14-19(24)18(20(25)15-22)13-21(26)23-10-8-17(9-11-23)12-16-6-4-3-5-7-16/h3-7,17-18H,8-15H2,1-2H3
InChIKeyFMBORVUJJAKMSG-UHFFFAOYSA-N
XLogP3.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione with MolForge

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Related Compounds

Norpipanone
CID 22391
(1-Phenylcyclohexyl)-1-piperidinylmethanone
CID 2197578
3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione
CID 11014146
3,3-dimethyl-1-[(2S)-2-(5-phenylpentanoyl)piperidin-1-yl]pentane-1,2-dione
CID 11111481
3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]pentane-1,2-dione
CID 10091499
3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione
CID 11728032
1-(3-Methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 2891223
3,5-Dimethyl-1-(3-phenylpropanoyl)piperidine
CID 2904340
(1S,4R)-1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 2942010
1-Methyl-5-[4-((E)-styryl)-phenyl]-piperidin-2-one
CID 10469538
(1S)-7,7-dimethyl-1-(2-oxo-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)bicyclo[2.2.1]heptan-2-one
CID 44351004
(E)-1-(4-benzoylpiperidin-1-yl)-2-methylbut-2-en-1-one
CID 5703437

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione (CID 2431807) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(CC(=O)N2CCC(Cc3ccccc3)CC2)C(=O)C1.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is FMBORVUJJAKMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-22(2)14-19(24)18(20(25)15-22)13-21(26)23-10-8-17(9-11-23)12-16-6-4-3-5-7-16/h3-7,17-18H,8-15H2,1-2H3.
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 355.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 2431807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).