(E)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one

C20H21BrN2O — CID 1220338

IUPAC(E)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H21BrN2O/c21-19-9-6-17(7-10-19)8-11-20(24)23-14-12-22(13-15-23)16-18-4-2-1-3-5-18/h1-11H,12-16H2/b11-8+
InChIKeyGWYCSMPTXOHOLA-DHZHZOJOSA-N
MW385.31 g/mol
LogP3.81
Rot. Bonds4

About (E)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one

(E)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one (PubChem CID 1220338) has the molecular formula C20H21BrN2O and a molecular weight of 385.31 g/mol. Its IUPAC name is (E)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
PubChem CID1220338
Molecular FormulaC20H21BrN2O
Molecular Weight385.31 g/mol
Exact Mass384.08
IUPAC Name(E)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H21BrN2O/c21-19-9-6-17(7-10-19)8-11-20(24)23-14-12-22(13-15-23)16-18-4-2-1-3-5-18/h1-11H,12-16H2/b11-8+
InChIKeyGWYCSMPTXOHOLA-DHZHZOJOSA-N
XLogP3.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 53.81
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)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one (CID 1220338) is (E)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The InChIKey is GWYCSMPTXOHOLA-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H21BrN2O/c21-19-9-6-17(7-10-19)8-11-20(24)23-14-12-22(13-15-23)16-18-4-2-1-3-5-18/h1-11H,12-16H2/b11-8+.
What are the key properties of (E)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one?
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one has a molecular weight of 385.31 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 1220338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).