1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione

C12H21NO2 — CID 63163386

IUPAC1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione
SMILESCCC1(C)CCN(C(=O)CC(C)=O)CC1
InChIInChI=1S/C12H21NO2/c1-4-12(3)5-7-13(8-6-12)11(15)9-10(2)14/h4-9H2,1-3H3
InChIKeyQNOCXAQKGMUSPA-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.00
Rot. Bonds3

About 1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione

1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione (PubChem CID 63163386) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione
PubChem CID63163386
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione
SMILESCCC1(C)CCN(C(=O)CC(C)=O)CC1
InChIInChI=1S/C12H21NO2/c1-4-12(3)5-7-13(8-6-12)11(15)9-10(2)14/h4-9H2,1-3H3
InChIKeyQNOCXAQKGMUSPA-UHFFFAOYSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethyl-4-methylpiperidin-1-yl)-2-(propylamino)ethanone
CID 63159977
5-amino-1-(4-ethyl-4-methylpiperidin-1-yl)hexan-1-one
CID 82852140
ethyl 4-(4-ethyl-4-methylpiperidin-1-yl)-4-oxobutanoate
CID 62614238
6-amino-1-(4-ethyl-4-methylpiperidin-1-yl)-4,4-dimethylhexan-1-one
CID 65291232
1-(4-ethyl-4-methylpiperidin-1-yl)-2-methoxypropan-1-one
CID 112688285
N-tert-butyl-4-ethyl-4-methylpiperidine-1-carboxamide
CID 115695093
2-(4-ethyl-4-methylazepan-1-yl)-N-methyl-2-oxoethanesulfonamide
CID 84586007
N-[6-(4-ethyl-4-methylpiperidin-1-yl)-6-oxohexyl]-2,2,2-trifluoroacetamide
CID 134168414
1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone
CID 107029300
1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione
CID 54916137
N,4-diethyl-N,4-dimethylpiperidine-1-carboxamide
CID 116655856
2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one
CID 63158562

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione?
The IUPAC name of 1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione (CID 63163386) is 1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione.
What is the SMILES notation for 1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione?
The canonical SMILES for 1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione is CCC1(C)CCN(C(=O)CC(C)=O)CC1.
What is the InChIKey of 1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione?
The InChIKey is QNOCXAQKGMUSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-12(3)5-7-13(8-6-12)11(15)9-10(2)14/h4-9H2,1-3H3.
What are the key properties of 1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione?
1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione has a molecular weight of 211.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione is sourced from PubChem (CID 63163386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).