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

C20H19BrN2O2 — CID 73330413

IUPAC(E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H19BrN2O2/c21-18-9-6-16(7-10-18)8-11-19(24)22-12-14-23(15-13-22)20(25)17-4-2-1-3-5-17/h1-11H,12-15H2/b11-8+
InChIKeyDCJJLLVHTSNQSO-DHZHZOJOSA-N
MW399.29 g/mol
LogP3.45
Rot. Bonds3

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

(E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one (PubChem CID 73330413) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is (E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
PubChem CID73330413
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Name(E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H19BrN2O2/c21-18-9-6-16(7-10-18)8-11-19(24)22-12-14-23(15-13-22)20(25)17-4-2-1-3-5-17/h1-11H,12-15H2/b11-8+
InChIKeyDCJJLLVHTSNQSO-DHZHZOJOSA-N
XLogP3.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.45
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-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one (CID 73330413) is (E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of (E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one?
The InChIKey is DCJJLLVHTSNQSO-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c21-18-9-6-16(7-10-18)8-11-19(24)22-12-14-23(15-13-22)20(25)17-4-2-1-3-5-17/h1-11H,12-15H2/b11-8+.
What are the key properties of (E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one?
(E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one has a molecular weight of 399.29 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 73330413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).