2-(4-bromo-2,6-dimethylphenoxy)-1-piperazin-4-ium-1-ylethanone

C14H20BrN2O2+ — CID 9156632

IUPAC2-(4-bromo-2,6-dimethylphenoxy)-1-piperazin-4-ium-1-ylethanone
SMILESCc1cc(Br)cc(C)c1OCC(=O)N1CC[NH2+]CC1
InChIInChI=1S/C14H19BrN2O2/c1-10-7-12(15)8-11(2)14(10)19-9-13(18)17-5-3-16-4-6-17/h7-8,16H,3-6,9H2,1-2H3/p+1
InChIKeySALYYOHGMMJHTR-UHFFFAOYSA-O
MW328.23 g/mol
LogP0.85
Rot. Bonds3

About 2-(4-bromo-2,6-dimethylphenoxy)-1-piperazin-4-ium-1-ylethanone

2-(4-bromo-2,6-dimethylphenoxy)-1-piperazin-4-ium-1-ylethanone (PubChem CID 9156632) has the molecular formula C14H20BrN2O2+ and a molecular weight of 328.23 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylphenoxy)-1-piperazin-4-ium-1-ylethanone.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylphenoxy)-1-piperazin-4-ium-1-ylethanone
PubChem CID9156632
Molecular FormulaC14H20BrN2O2+
Molecular Weight328.23 g/mol
Exact Mass327.07
IUPAC Name2-(4-bromo-2,6-dimethylphenoxy)-1-piperazin-4-ium-1-ylethanone
SMILESCc1cc(Br)cc(C)c1OCC(=O)N1CC[NH2+]CC1
InChIInChI=1S/C14H19BrN2O2/c1-10-7-12(15)8-11(2)14(10)19-9-13(18)17-5-3-16-4-6-17/h7-8,16H,3-6,9H2,1-2H3/p+1
InChIKeySALYYOHGMMJHTR-UHFFFAOYSA-O
XLogP0.85
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-1-piperazin-4-ium-1-ylethanone?
The IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-1-piperazin-4-ium-1-ylethanone (CID 9156632) is 2-(4-bromo-2,6-dimethylphenoxy)-1-piperazin-4-ium-1-ylethanone.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylphenoxy)-1-piperazin-4-ium-1-ylethanone?
The canonical SMILES for 2-(4-bromo-2,6-dimethylphenoxy)-1-piperazin-4-ium-1-ylethanone is Cc1cc(Br)cc(C)c1OCC(=O)N1CC[NH2+]CC1.
What is the InChIKey of 2-(4-bromo-2,6-dimethylphenoxy)-1-piperazin-4-ium-1-ylethanone?
The InChIKey is SALYYOHGMMJHTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-7-12(15)8-11(2)14(10)19-9-13(18)17-5-3-16-4-6-17/h7-8,16H,3-6,9H2,1-2H3/p+1.
What are the key properties of 2-(4-bromo-2,6-dimethylphenoxy)-1-piperazin-4-ium-1-ylethanone?
2-(4-bromo-2,6-dimethylphenoxy)-1-piperazin-4-ium-1-ylethanone has a molecular weight of 328.23 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethylphenoxy)-1-piperazin-4-ium-1-ylethanone is sourced from PubChem (CID 9156632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).