[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone

C17H23BrN2O2 — CID 113079551

IUPAC[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone
SMILESCc1cc(Br)ccc1N1CCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C17H23BrN2O2/c1-13-12-15(18)2-3-16(13)19-6-8-20(9-7-19)17(21)14-4-10-22-11-5-14/h2-3,12,14H,4-11H2,1H3
InChIKeyVDXYHGUJDMTKNQ-UHFFFAOYSA-N
MW367.29 g/mol
LogP2.83
Rot. Bonds2

About [4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone

[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone (PubChem CID 113079551) has the molecular formula C17H23BrN2O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is [4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone
PubChem CID113079551
Molecular FormulaC17H23BrN2O2
Molecular Weight367.29 g/mol
Exact Mass366.09
IUPAC Name[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone
SMILESCc1cc(Br)ccc1N1CCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C17H23BrN2O2/c1-13-12-15(18)2-3-16(13)19-6-8-20(9-7-19)17(21)14-4-10-22-11-5-14/h2-3,12,14H,4-11H2,1H3
InChIKeyVDXYHGUJDMTKNQ-UHFFFAOYSA-N
XLogP2.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone (CID 113079551) is [4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone is Cc1cc(Br)ccc1N1CCN(C(=O)C2CCOCC2)CC1.
What is the InChIKey of [4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is VDXYHGUJDMTKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O2/c1-13-12-15(18)2-3-16(13)19-6-8-20(9-7-19)17(21)14-4-10-22-11-5-14/h2-3,12,14H,4-11H2,1H3.
What are the key properties of [4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone?
[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 367.29 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 113079551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).