1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone

C12H21NO — CID 63846491

IUPAC1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone
SMILESCC(=O)C1CCCN(CC=C(C)C)C1
InChIInChI=1S/C12H21NO/c1-10(2)6-8-13-7-4-5-12(9-13)11(3)14/h6,12H,4-5,7-9H2,1-3H3
InChIKeyGNNLKTFLQZKDBD-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.25
Rot. Bonds3

About 1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone

1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone (PubChem CID 63846491) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone
PubChem CID63846491
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone
SMILESCC(=O)C1CCCN(CC=C(C)C)C1
InChIInChI=1S/C12H21NO/c1-10(2)6-8-13-7-4-5-12(9-13)11(3)14/h6,12H,4-5,7-9H2,1-3H3
InChIKeyGNNLKTFLQZKDBD-UHFFFAOYSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

Analyze 1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone?
The IUPAC name of 1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone (CID 63846491) is 1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone?
The canonical SMILES for 1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone is CC(=O)C1CCCN(CC=C(C)C)C1.
What is the InChIKey of 1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone?
The InChIKey is GNNLKTFLQZKDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(2)6-8-13-7-4-5-12(9-13)11(3)14/h6,12H,4-5,7-9H2,1-3H3.
What are the key properties of 1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone?
1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone has a molecular weight of 195.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylbut-2-enyl)piperidin-3-yl]ethanone is sourced from PubChem (CID 63846491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).