2-benzyl-5,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)cyclohexane-1,3-dione

C22H29NO3 — CID 56693354

IUPAC2-benzyl-5,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(CC(=O)N2CCCCC2)(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C22H29NO3/c1-21(2)14-18(24)22(19(25)15-21,13-17-9-5-3-6-10-17)16-20(26)23-11-7-4-8-12-23/h3,5-6,9-10H,4,7-8,11-16H2,1-2H3
InChIKeyIUBWUZAYYCFRPF-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.58
Rot. Bonds4

About 2-benzyl-5,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)cyclohexane-1,3-dione

2-benzyl-5,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)cyclohexane-1,3-dione (PubChem CID 56693354) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-benzyl-5,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-benzyl-5,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)cyclohexane-1,3-dione
PubChem CID56693354
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name2-benzyl-5,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(CC(=O)N2CCCCC2)(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C22H29NO3/c1-21(2)14-18(24)22(19(25)15-21,13-17-9-5-3-6-10-17)16-20(26)23-11-7-4-8-12-23/h3,5-6,9-10H,4,7-8,11-16H2,1-2H3
InChIKeyIUBWUZAYYCFRPF-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)cyclohexane-1,3-dione?
The IUPAC name of 2-benzyl-5,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)cyclohexane-1,3-dione (CID 56693354) is 2-benzyl-5,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-benzyl-5,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-benzyl-5,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)cyclohexane-1,3-dione is CC1(C)CC(=O)C(CC(=O)N2CCCCC2)(Cc2ccccc2)C(=O)C1.
What is the InChIKey of 2-benzyl-5,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)cyclohexane-1,3-dione?
The InChIKey is IUBWUZAYYCFRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-21(2)14-18(24)22(19(25)15-21,13-17-9-5-3-6-10-17)16-20(26)23-11-7-4-8-12-23/h3,5-6,9-10H,4,7-8,11-16H2,1-2H3.
What are the key properties of 2-benzyl-5,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)cyclohexane-1,3-dione?
2-benzyl-5,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)cyclohexane-1,3-dione has a molecular weight of 355.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5,5-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 56693354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).