(E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one

C21H23FN2O — CID 110298665

IUPAC(E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESC/C(=C\c1ccccc1F)C(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C21H23FN2O/c1-16-6-5-8-19(14-16)23-10-12-24(13-11-23)21(25)17(2)15-18-7-3-4-9-20(18)22/h3-9,14-15H,10-13H2,1-2H3/b17-15+
InChIKeyWCSBWSGGXAUARZ-BMRADRMJSA-N
MW338.43 g/mol
LogP3.89
Rot. Bonds3

About (E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 110298665) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID110298665
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name(E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESC/C(=C\c1ccccc1F)C(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C21H23FN2O/c1-16-6-5-8-19(14-16)23-10-12-24(13-11-23)21(25)17(2)15-18-7-3-4-9-20(18)22/h3-9,14-15H,10-13H2,1-2H3/b17-15+
InChIKeyWCSBWSGGXAUARZ-BMRADRMJSA-N
XLogP3.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 27041312
(E)-3-(2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylprop-2-en-1-one
CID 110298667
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110618816
4-[4-(3-methylphenyl)piperazine-1-carbonyl]piperazine-1-carbaldehyde
CID 108988584
(E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one
CID 110417316
N-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108515725
2-(2-fluorophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110756055
1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione
CID 110413769
(3,4-difluorophenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 17465933
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889083
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108520633

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one (CID 110298665) is (E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one is C/C(=C\c1ccccc1F)C(=O)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WCSBWSGGXAUARZ-BMRADRMJSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-16-6-5-8-19(14-16)23-10-12-24(13-11-23)21(25)17(2)15-18-7-3-4-9-20(18)22/h3-9,14-15H,10-13H2,1-2H3/b17-15+.
What are the key properties of (E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 338.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 110298665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).