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

C16H19NO — CID 122176819

IUPAC3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C16H19NO/c1-13(2)12-16(18)17-10-8-15(9-11-17)14-6-4-3-5-7-14/h3-8,12H,9-11H2,1-2H3
InChIKeyYHWVTMHGMLUHCG-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.27
Rot. Bonds2

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

3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one (PubChem CID 122176819) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
PubChem CID122176819
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C16H19NO/c1-13(2)12-16(18)17-10-8-15(9-11-17)14-6-4-3-5-7-14/h3-8,12H,9-11H2,1-2H3
InChIKeyYHWVTMHGMLUHCG-UHFFFAOYSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-1-(4-phenyl-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

Related Compounds

[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] acetate
CID 140988563
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
CID 2551846
1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154320676
3-amino-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 64685858
[4-(dimethylamino)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38167889
(2-methylsulfanylphenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 18106500
(2S)-2-amino-4-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 61163140
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-pyrrolidin-2-ylmethanone
CID 60715502
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 61163331
1-[2,4-dimethyl-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17396869
methyl 5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)thiophene-2-carboxylate
CID 38298822
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 38168481

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one (CID 122176819) is 3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one is CC(C)=CC(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one?
The InChIKey is YHWVTMHGMLUHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-13(2)12-16(18)17-10-8-15(9-11-17)14-6-4-3-5-7-14/h3-8,12H,9-11H2,1-2H3.
What are the key properties of 3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one?
3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one has a molecular weight of 241.33 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one is sourced from PubChem (CID 122176819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).