[1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone

C21H23BrN2O2 — CID 112812751

IUPAC[1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ccccc2O)CC1)C1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C21H23BrN2O2/c22-17-8-6-16(7-9-17)21(10-3-11-21)20(26)24-14-12-23(13-15-24)18-4-1-2-5-19(18)25/h1-2,4-9,25H,3,10-15H2
InChIKeyCDORAPRNPBEHLG-UHFFFAOYSA-N
MW415.33 g/mol
LogP3.93
Rot. Bonds3

About [1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone

[1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone (PubChem CID 112812751) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is [1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
PubChem CID112812751
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name[1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ccccc2O)CC1)C1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C21H23BrN2O2/c22-17-8-6-16(7-9-17)21(10-3-11-21)20(26)24-14-12-23(13-15-24)18-4-1-2-5-19(18)25/h1-2,4-9,25H,3,10-15H2
InChIKeyCDORAPRNPBEHLG-UHFFFAOYSA-N
XLogP3.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone (CID 112812751) is [1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone is O=C(N1CCN(c2ccccc2O)CC1)C1(c2ccc(Br)cc2)CCC1.
What is the InChIKey of [1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone?
The InChIKey is CDORAPRNPBEHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c22-17-8-6-16(7-9-17)21(10-3-11-21)20(26)24-14-12-23(13-15-24)18-4-1-2-5-19(18)25/h1-2,4-9,25H,3,10-15H2.
What are the key properties of [1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone?
[1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone has a molecular weight of 415.33 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 112812751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).