1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one

C13H24N2O — CID 78968289

IUPAC1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCC(N(CC)CC)CC1
InChIInChI=1S/C13H24N2O/c1-4-7-13(16)15-10-8-12(9-11-15)14(5-2)6-3/h4,7,12H,5-6,8-11H2,1-3H3
InChIKeyYEJYKCFQXFQYFH-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.90
Rot. Bonds4

About 1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one

1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one (PubChem CID 78968289) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one
PubChem CID78968289
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCC(N(CC)CC)CC1
InChIInChI=1S/C13H24N2O/c1-4-7-13(16)15-10-8-12(9-11-15)14(5-2)6-3/h4,7,12H,5-6,8-11H2,1-3H3
InChIKeyYEJYKCFQXFQYFH-UHFFFAOYSA-N
XLogP1.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one 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-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of 1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one (CID 78968289) is 1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for 1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one is CC=CC(=O)N1CCC(N(CC)CC)CC1.
What is the InChIKey of 1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one?
The InChIKey is YEJYKCFQXFQYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-4-7-13(16)15-10-8-12(9-11-15)14(5-2)6-3/h4,7,12H,5-6,8-11H2,1-3H3.
What are the key properties of 1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one?
1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one has a molecular weight of 224.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 78968289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).