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

C22H26N2O2 — CID 55359738

IUPAC(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O2/c1-19-7-9-20(10-8-19)11-12-22(25)24-15-13-23(14-16-24)17-18-26-21-5-3-2-4-6-21/h2-12H,13-18H2,1H3/b12-11+
InChIKeyVTKGAKVETLXYFJ-VAWYXSNFSA-N
MW350.46 g/mol
LogP3.23
Rot. Bonds6

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

(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 55359738) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID55359738
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O2/c1-19-7-9-20(10-8-19)11-12-22(25)24-15-13-23(14-16-24)17-18-26-21-5-3-2-4-6-21/h2-12H,13-18H2,1H3/b12-11+
InChIKeyVTKGAKVETLXYFJ-VAWYXSNFSA-N
XLogP3.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110638149
(E)-3-(3-methyl-2-pyridinyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 86815245
3-phenoxy-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one
CID 108569437
(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 12634883
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
2-phenoxyethyl 3-(4-methylphenyl)prop-2-enoate
CID 4980924
(E)-3-(4-methylphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8642391
3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 2932518
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 17489474
4-[2-(4-methylphenoxy)ethyl]-N-phenylpiperazine-1-carboxamide
CID 110638151
(E)-1-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 1119139
ethyl 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]acetate
CID 6445279

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one (CID 55359738) is (E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(CCOc3ccccc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VTKGAKVETLXYFJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-19-7-9-20(10-8-19)11-12-22(25)24-15-13-23(14-16-24)17-18-26-21-5-3-2-4-6-21/h2-12H,13-18H2,1H3/b12-11+.
What are the key properties of (E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 350.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55359738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).