4-[3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde

C20H21BrN2O3 — CID 2945816

IUPAC4-[3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CC(c2ccccc2)c2cc(Br)ccc2O)CC1
InChIInChI=1S/C20H21BrN2O3/c21-16-6-7-19(25)18(12-16)17(15-4-2-1-3-5-15)13-20(26)23-10-8-22(14-24)9-11-23/h1-7,12,14,17,25H,8-11,13H2
InChIKeyVOTYFDBXRIDQFU-UHFFFAOYSA-N
MW417.30 g/mol
LogP2.98
Rot. Bonds5

About 4-[3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde

4-[3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde (PubChem CID 2945816) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 4-[3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde
PubChem CID2945816
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name4-[3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CC(c2ccccc2)c2cc(Br)ccc2O)CC1
InChIInChI=1S/C20H21BrN2O3/c21-16-6-7-19(25)18(12-16)17(15-4-2-1-3-5-15)13-20(26)23-10-8-22(14-24)9-11-23/h1-7,12,14,17,25H,8-11,13H2
InChIKeyVOTYFDBXRIDQFU-UHFFFAOYSA-N
XLogP2.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde (CID 2945816) is 4-[3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)CC(c2ccccc2)c2cc(Br)ccc2O)CC1.
What is the InChIKey of 4-[3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde?
The InChIKey is VOTYFDBXRIDQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c21-16-6-7-19(25)18(12-16)17(15-4-2-1-3-5-15)13-20(26)23-10-8-22(14-24)9-11-23/h1-7,12,14,17,25H,8-11,13H2.
What are the key properties of 4-[3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde?
4-[3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde has a molecular weight of 417.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 2945816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).