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

C21H23FN2O — CID 8623792

IUPAC(E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccccc1CN1CCN(C(=O)/C=C/c2cccc(F)c2)CC1
InChIInChI=1S/C21H23FN2O/c1-17-5-2-3-7-19(17)16-23-11-13-24(14-12-23)21(25)10-9-18-6-4-8-20(22)15-18/h2-10,15H,11-14,16H2,1H3/b10-9+
InChIKeyMPBJXXDYGVDYAM-MDZDMXLPSA-N
MW338.43 g/mol
LogP3.49
Rot. Bonds4

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

(E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 8623792) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID8623792
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name(E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccccc1CN1CCN(C(=O)/C=C/c2cccc(F)c2)CC1
InChIInChI=1S/C21H23FN2O/c1-17-5-2-3-7-19(17)16-23-11-13-24(14-12-23)21(25)10-9-18-6-4-8-20(22)15-18/h2-10,15H,11-14,16H2,1H3/b10-9+
InChIKeyMPBJXXDYGVDYAM-MDZDMXLPSA-N
XLogP3.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.49
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-(4-methylphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8642391
(E)-3-(3-fluorophenyl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8928608
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
(E)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 39730721
(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19325622
(E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 8641945
(E)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19291140
(E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 98732284
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 43041534
(E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 78881361
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19325620
N-cyclopropyl-2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 31426569

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 8623792) is (E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccccc1CN1CCN(C(=O)/C=C/c2cccc(F)c2)CC1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MPBJXXDYGVDYAM-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-17-5-2-3-7-19(17)16-23-11-13-24(14-12-23)21(25)10-9-18-6-4-8-20(22)15-18/h2-10,15H,11-14,16H2,1H3/b10-9+.
What are the key properties of (E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 338.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 8623792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).