4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one

C12H20N2O — CID 90739083

IUPAC4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
SMILESCC1=CCCN(C(=O)C=CCN(C)C)C1
InChIInChI=1S/C12H20N2O/c1-11-6-4-9-14(10-11)12(15)7-5-8-13(2)3/h5-7H,4,8-10H2,1-3H3
InChIKeyQCXNVMZBJREXRZ-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.28
Rot. Bonds3

About 4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one

4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one (PubChem CID 90739083) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
PubChem CID90739083
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
SMILESCC1=CCCN(C(=O)C=CCN(C)C)C1
InChIInChI=1S/C12H20N2O/c1-11-6-4-9-14(10-11)12(15)7-5-8-13(2)3/h5-7H,4,8-10H2,1-3H3
InChIKeyQCXNVMZBJREXRZ-UHFFFAOYSA-N
XLogP1.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-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 4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one?
The IUPAC name of 4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one (CID 90739083) is 4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one?
The canonical SMILES for 4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one is CC1=CCCN(C(=O)C=CCN(C)C)C1.
What is the InChIKey of 4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one?
The InChIKey is QCXNVMZBJREXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-11-6-4-9-14(10-11)12(15)7-5-8-13(2)3/h5-7H,4,8-10H2,1-3H3.
What are the key properties of 4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one?
4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one is sourced from PubChem (CID 90739083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).