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

C22H21BrN2O2 — CID 122434932

IUPAC(E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=Cc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H21BrN2O2/c1-2-17-3-8-19(9-4-17)22(27)25-15-13-24(14-16-25)21(26)12-7-18-5-10-20(23)11-6-18/h2-12H,1,13-16H2/b12-7+
InChIKeyKGEAKMSPPOTOCI-KPKJPENVSA-N
MW425.33 g/mol
LogP4.09
Rot. Bonds4

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

(E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 122434932) has the molecular formula C22H21BrN2O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID122434932
Molecular FormulaC22H21BrN2O2
Molecular Weight425.33 g/mol
Exact Mass424.08
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=Cc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H21BrN2O2/c1-2-17-3-8-19(9-4-17)22(27)25-15-13-24(14-16-25)21(26)12-7-18-5-10-20(23)11-6-18/h2-12H,1,13-16H2/b12-7+
InChIKeyKGEAKMSPPOTOCI-KPKJPENVSA-N
XLogP4.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.09
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

3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 170156184
(E)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 108567719
1-[4-(4-ethenylbenzoyl)piperazin-1-yl]propan-1-one
CID 20722123
3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one
CID 123463001
(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
CID 1009700
(E)-3-(4-bromophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 5342193
1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474
(E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 171781232
(E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one
CID 170156466
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 26867573

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 122434932) is (E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one is C=Cc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KGEAKMSPPOTOCI-KPKJPENVSA-N. The full InChI is InChI=1S/C22H21BrN2O2/c1-2-17-3-8-19(9-4-17)22(27)25-15-13-24(14-16-25)21(26)12-7-18-5-10-20(23)11-6-18/h2-12H,1,13-16H2/b12-7+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 425.33 g/mol, XLogP of 4.09, 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-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122434932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).