(E)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one

C22H25FN2O — CID 3034597

IUPAC(E)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
SMILESC/C(=C\N1CCN(c2ccc(C)c(C)c2)CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O/c1-16-4-9-21(14-17(16)2)25-12-10-24(11-13-25)15-18(3)22(26)19-5-7-20(23)8-6-19/h4-9,14-15H,10-13H2,1-3H3/b18-15+
InChIKeyVGSDFSCLAWDOAH-OBGWFSINSA-N
MW352.45 g/mol
LogP4.35
Rot. Bonds4

About (E)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one

(E)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one (PubChem CID 3034597) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is (E)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
PubChem CID3034597
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name(E)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
SMILESC/C(=C\N1CCN(c2ccc(C)c(C)c2)CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O/c1-16-4-9-21(14-17(16)2)25-12-10-24(11-13-25)15-18(3)22(26)19-5-7-20(23)8-6-19/h4-9,14-15H,10-13H2,1-3H3/b18-15+
InChIKeyVGSDFSCLAWDOAH-OBGWFSINSA-N
XLogP4.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one (CID 3034597) is (E)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one is C/C(=C\N1CCN(c2ccc(C)c(C)c2)CC1)C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one?
The InChIKey is VGSDFSCLAWDOAH-OBGWFSINSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-16-4-9-21(14-17(16)2)25-12-10-24(11-13-25)15-18(3)22(26)19-5-7-20(23)8-6-19/h4-9,14-15H,10-13H2,1-3H3/b18-15+.
What are the key properties of (E)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one?
(E)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one has a molecular weight of 352.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 3034597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).