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

C21H23FN2O — CID 9105628

IUPAC(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cccc(CN2CCN(C(=O)/C=C/c3ccccc3F)CC2)c1
InChIInChI=1S/C21H23FN2O/c1-17-5-4-6-18(15-17)16-23-11-13-24(14-12-23)21(25)10-9-19-7-2-3-8-20(19)22/h2-10,15H,11-14,16H2,1H3/b10-9+
InChIKeyYLNPYABWJIMSSS-MDZDMXLPSA-N
MW338.43 g/mol
LogP3.49
Rot. Bonds4

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

(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 9105628) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID9105628
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cccc(CN2CCN(C(=O)/C=C/c3ccccc3F)CC2)c1
InChIInChI=1S/C21H23FN2O/c1-17-5-4-6-18(15-17)16-23-11-13-24(14-12-23)21(25)10-9-19-7-2-3-8-20(19)22/h2-10,15H,11-14,16H2,1H3/b10-9+
InChIKeyYLNPYABWJIMSSS-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-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 27041312
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 71901749
(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one
CID 46410011
(E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566209
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9338613
(E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 31362301
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 9105628) is (E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cccc(CN2CCN(C(=O)/C=C/c3ccccc3F)CC2)c1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is YLNPYABWJIMSSS-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-17-5-4-6-18(15-17)16-23-11-13-24(14-12-23)21(25)10-9-19-7-2-3-8-20(19)22/h2-10,15H,11-14,16H2,1H3/b10-9+.
What are the key properties of (E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-1-[4-[(3-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-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9105628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).