1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone

C12H21NO — CID 114472635

IUPAC1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone
SMILESC=C(C)CCN1CCC(C(C)=O)CC1
InChIInChI=1S/C12H21NO/c1-10(2)4-7-13-8-5-12(6-9-13)11(3)14/h12H,1,4-9H2,2-3H3
InChIKeyJADDQPIPBDGDAT-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.25
Rot. Bonds4

About 1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone

1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone (PubChem CID 114472635) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone
PubChem CID114472635
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone
SMILESC=C(C)CCN1CCC(C(C)=O)CC1
InChIInChI=1S/C12H21NO/c1-10(2)4-7-13-8-5-12(6-9-13)11(3)14/h12H,1,4-9H2,2-3H3
InChIKeyJADDQPIPBDGDAT-UHFFFAOYSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-but-3-ynylpiperidin-4-yl)ethanone
CID 63846870
1-[1-(2-methylsulfonylethyl)piperidin-4-yl]ethanone
CID 63846320
1-[1-(3-hydroxy-3-methylbutyl)piperidin-4-yl]ethanone
CID 79355582
1-[1-[2-(diethylamino)ethyl]piperidin-4-yl]ethanone
CID 63846150
1-(1-prop-2-enylpiperidin-4-yl)ethanone;hydrochloride
CID 159798252
7-methyl-4-(3-methylbut-3-enyl)-1,4-thiazepane
CID 131065136
2-(4-acetylpiperidin-1-yl)acetamide
CID 59463755
ethane;1-[1-[1-(1-propylpiperidin-4-yl)piperidin-4-yl]piperidin-4-yl]ethanone
CID 169158837
1-(1-methylpiperidin-4-yl)ethanone;hydrochloride
CID 86346241
methyl (3S)-1-(3-methylbut-3-enyl)piperidine-3-carboxylate
CID 104926803
N-[[1-(3-methylbut-3-enyl)piperidin-4-yl]methyl]propan-2-amine
CID 114476807
3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one
CID 146478395

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone (CID 114472635) is 1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone is C=C(C)CCN1CCC(C(C)=O)CC1.
What is the InChIKey of 1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone?
The InChIKey is JADDQPIPBDGDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(2)4-7-13-8-5-12(6-9-13)11(3)14/h12H,1,4-9H2,2-3H3.
What are the key properties of 1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone?
1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone has a molecular weight of 195.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 114472635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).