1-(1-benzylpiperidin-4-yl)butane-1,3-dione

C16H21NO2 — CID 82665728

IUPAC1-(1-benzylpiperidin-4-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO2/c1-13(18)11-16(19)15-7-9-17(10-8-15)12-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3
InChIKeyLTYBNGNFDOPZKH-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.45
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)butane-1,3-dione

1-(1-benzylpiperidin-4-yl)butane-1,3-dione (PubChem CID 82665728) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)butane-1,3-dione
PubChem CID82665728
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-(1-benzylpiperidin-4-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO2/c1-13(18)11-16(19)15-7-9-17(10-8-15)12-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3
InChIKeyLTYBNGNFDOPZKH-UHFFFAOYSA-N
XLogP2.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.45
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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Related Compounds

1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
(1-benzylpiperidin-4-yl) 3-oxobutanoate
CID 13108113
1-benzylpiperidine-4-carbothioic S-acid
CID 154705821
1-acetyl-N-(1-benzylpiperidin-4-yl)piperidine-4-carboxamide
CID 108804424
1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone
CID 164769335
1-(1-benzylpiperidin-4-yl)-2-naphthalen-1-ylethanone
CID 22247948
1-benzyl-N-(2,2-dimethylpropyl)piperidine-4-carboxamide
CID 141383860
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
propan-2-yl 1-benzylpiperidine-4-carboxylate
CID 83983156
1-benzyl-N-cyclopentylpiperidine-4-carboxamide
CID 2186968
1-benzyl-N-[1-(2-methylphenyl)ethyl]piperidine-4-carboxamide
CID 47072278

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)butane-1,3-dione?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)butane-1,3-dione (CID 82665728) is 1-(1-benzylpiperidin-4-yl)butane-1,3-dione.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)butane-1,3-dione?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)butane-1,3-dione is CC(=O)CC(=O)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)butane-1,3-dione?
The InChIKey is LTYBNGNFDOPZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-13(18)11-16(19)15-7-9-17(10-8-15)12-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3.
What are the key properties of 1-(1-benzylpiperidin-4-yl)butane-1,3-dione?
1-(1-benzylpiperidin-4-yl)butane-1,3-dione has a molecular weight of 259.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)butane-1,3-dione is sourced from PubChem (CID 82665728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).