(E)-3-(4-bromophenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one

C21H21BrN2O2 — CID 86579900

IUPAC(E)-3-(4-bromophenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H21BrN2O2/c22-19-9-6-17(7-10-19)8-11-20(25)23-12-14-24(15-13-23)21(26)16-18-4-2-1-3-5-18/h1-11H,12-16H2/b11-8+
InChIKeyWEMKDXBKPLKJDT-DHZHZOJOSA-N
MW413.31 g/mol
LogP3.38
Rot. Bonds4

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

(E)-3-(4-bromophenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 86579900) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.31 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID86579900
Molecular FormulaC21H21BrN2O2
Molecular Weight413.31 g/mol
Exact Mass412.08
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H21BrN2O2/c22-19-9-6-17(7-10-19)8-11-20(25)23-12-14-24(15-13-23)21(26)16-18-4-2-1-3-5-18/h1-11H,12-16H2/b11-8+
InChIKeyWEMKDXBKPLKJDT-DHZHZOJOSA-N
XLogP3.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one (CID 86579900) is (E)-3-(4-bromophenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WEMKDXBKPLKJDT-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c22-19-9-6-17(7-10-19)8-11-20(25)23-12-14-24(15-13-23)21(26)16-18-4-2-1-3-5-18/h1-11H,12-16H2/b11-8+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 413.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86579900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).