[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C21H21BrN2O3 — CID 6212092

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21BrN2O3/c22-18-6-4-5-17(15-18)9-10-21(26)27-16-20(25)24-13-11-23(12-14-24)19-7-2-1-3-8-19/h1-10,15H,11-14,16H2/b10-9+
InChIKeyDUYXEUQKFFQLRY-MDZDMXLPSA-N
MW429.31 g/mol
LogP3.35
Rot. Bonds5

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 6212092) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID6212092
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21BrN2O3/c22-18-6-4-5-17(15-18)9-10-21(26)27-16-20(25)24-13-11-23(12-14-24)19-7-2-1-3-8-19/h1-10,15H,11-14,16H2/b10-9+
InChIKeyDUYXEUQKFFQLRY-MDZDMXLPSA-N
XLogP3.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 6212092) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate is O=C(/C=C/c1cccc(Br)c1)OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is DUYXEUQKFFQLRY-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c22-18-6-4-5-17(15-18)9-10-21(26)27-16-20(25)24-13-11-23(12-14-24)19-7-2-1-3-8-19/h1-10,15H,11-14,16H2/b10-9+.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 429.31 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 6212092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).