1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one

C12H21NO — CID 116568733

IUPAC1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one
SMILESCCC1(C(=O)C=C(C)C)CCCNC1
InChIInChI=1S/C12H21NO/c1-4-12(6-5-7-13-9-12)11(14)8-10(2)3/h8,13H,4-7,9H2,1-3H3
InChIKeyKTBUMUDBELCIIX-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.30
Rot. Bonds3

About 1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one

1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one (PubChem CID 116568733) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one
PubChem CID116568733
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one
SMILESCCC1(C(=O)C=C(C)C)CCCNC1
InChIInChI=1S/C12H21NO/c1-4-12(6-5-7-13-9-12)11(14)8-10(2)3/h8,13H,4-7,9H2,1-3H3
InChIKeyKTBUMUDBELCIIX-UHFFFAOYSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate
CID 129463338
N-(2-acetamidoethyl)-3-ethylpiperidine-3-carboxamide
CID 63130017
azocan-1-yl-(3-ethylpiperidin-3-yl)methanone
CID 55179345
3-ethyl-N-[2-(methylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 63130528
N-cyano-3-ethylpiperidine-3-carboxamide
CID 79194202
2-methylpropyl 3-ethylpiperidine-3-carboxylate
CID 63137680
1-(3-propylpiperidin-3-yl)but-3-yn-1-one
CID 116569591
3-ethyl-N-methylsulfonylpiperidine-3-carboxamide
CID 103287680
N-(cyclopropylmethyl)-3-ethylpiperidine-3-carboxamide
CID 63132114
3-ethyl-N-(2-hydroxyethyl)-N-methylpiperidine-3-carboxamide
CID 63131049
3-ethyl-N-(2-hydroxycyclohexyl)-N-methylpiperidine-3-carboxamide
CID 102632063
3-methyl-1-(3-methylpyrrolidin-3-yl)but-2-en-1-one
CID 116570153

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one (CID 116568733) is 1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one is CCC1(C(=O)C=C(C)C)CCCNC1.
What is the InChIKey of 1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one?
The InChIKey is KTBUMUDBELCIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-12(6-5-7-13-9-12)11(14)8-10(2)3/h8,13H,4-7,9H2,1-3H3.
What are the key properties of 1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one?
1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 116568733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).