(E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one

C21H23FN2O — CID 110310490

IUPAC(E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
SMILESC/C(=C\c1ccccc1)C(=O)N1CCN(C)C(c2ccccc2F)C1
InChIInChI=1S/C21H23FN2O/c1-16(14-17-8-4-3-5-9-17)21(25)24-13-12-23(2)20(15-24)18-10-6-7-11-19(18)22/h3-11,14,20H,12-13,15H2,1-2H3/b16-14+
InChIKeyGKFKCVLGCZSPFM-JQIJEIRASA-N
MW338.43 g/mol
LogP3.74
Rot. Bonds3

About (E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one

(E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one (PubChem CID 110310490) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is (E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
PubChem CID110310490
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name(E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
SMILESC/C(=C\c1ccccc1)C(=O)N1CCN(C)C(c2ccccc2F)C1
InChIInChI=1S/C21H23FN2O/c1-16(14-17-8-4-3-5-9-17)21(25)24-13-12-23(2)20(15-24)18-10-6-7-11-19(18)22/h3-11,14,20H,12-13,15H2,1-2H3/b16-14+
InChIKeyGKFKCVLGCZSPFM-JQIJEIRASA-N
XLogP3.74
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 ≤ 53.74
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)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 110617340
(E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbut-2-en-1-one
CID 110310478
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 110293052
[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-(3-phenylphenyl)methanone
CID 110293076
[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 110293024
[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 110293025
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 110293046
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 110310464
1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
CID 110310485
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 110310462
[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 110293021
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-3-morpholin-4-ylsulfonylpropan-1-one
CID 110310475

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one (CID 110310490) is (E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one is C/C(=C\c1ccccc1)C(=O)N1CCN(C)C(c2ccccc2F)C1.
What is the InChIKey of (E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one?
The InChIKey is GKFKCVLGCZSPFM-JQIJEIRASA-N. The full InChI is InChI=1S/C21H23FN2O/c1-16(14-17-8-4-3-5-9-17)21(25)24-13-12-23(2)20(15-24)18-10-6-7-11-19(18)22/h3-11,14,20H,12-13,15H2,1-2H3/b16-14+.
What are the key properties of (E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one?
(E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one has a molecular weight of 338.43 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one is sourced from PubChem (CID 110310490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).