1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one

C28H28Br2N2O2 — CID 123767129

IUPAC1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CCN(C(c3ccc(Br)cc3)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C28H28Br2N2O2/c1-2-34-26-14-3-21(4-15-26)5-16-27(33)31-17-19-32(20-18-31)28(22-6-10-24(29)11-7-22)23-8-12-25(30)13-9-23/h3-16,28H,2,17-20H2,1H3
InChIKeyZPZGEIGQNQBMAR-UHFFFAOYSA-N
MW584.35 g/mol
LogP6.56
Rot. Bonds7

About 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one

1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 123767129) has the molecular formula C28H28Br2N2O2 and a molecular weight of 584.35 g/mol. Its IUPAC name is 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
PubChem CID123767129
Molecular FormulaC28H28Br2N2O2
Molecular Weight584.35 g/mol
Exact Mass582.05
IUPAC Name1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CCN(C(c3ccc(Br)cc3)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C28H28Br2N2O2/c1-2-34-26-14-3-21(4-15-26)5-16-27(33)31-17-19-32(20-18-31)28(22-6-10-24(29)11-7-22)23-8-12-25(30)13-9-23/h3-16,28H,2,17-20H2,1H3
InChIKeyZPZGEIGQNQBMAR-UHFFFAOYSA-N
XLogP6.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.35
LogP ≤ 56.56
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

(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
CID 1009700
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
(E)-1-(4-propan-2-ylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 55774798
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
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-ethoxyphenyl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 33018041
3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788484
(E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755363
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 139840043
(E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 171781232

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one (CID 123767129) is 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(C=CC(=O)N2CCN(C(c3ccc(Br)cc3)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is ZPZGEIGQNQBMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Br2N2O2/c1-2-34-26-14-3-21(4-15-26)5-16-27(33)31-17-19-32(20-18-31)28(22-6-10-24(29)11-7-22)23-8-12-25(30)13-9-23/h3-16,28H,2,17-20H2,1H3.
What are the key properties of 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 584.35 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 123767129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).