2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone

C16H24BrN2O2+ — CID 7320038

IUPAC2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone
SMILESCC[C@@H](C)[NH+]1CCN(C(=O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN2O2/c1-3-13(2)18-8-10-19(11-9-18)16(20)12-21-15-6-4-14(17)5-7-15/h4-7,13H,3,8-12H2,1-2H3/p+1/t13-/m1/s1
InChIKeyZKRNPUSPEKWIJP-CYBMUJFWSA-O
MW356.28 g/mol
LogP1.35
Rot. Bonds5

About 2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone

2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone (PubChem CID 7320038) has the molecular formula C16H24BrN2O2+ and a molecular weight of 356.28 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone
PubChem CID7320038
Molecular FormulaC16H24BrN2O2+
Molecular Weight356.28 g/mol
Exact Mass355.10
IUPAC Name2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone
SMILESCC[C@@H](C)[NH+]1CCN(C(=O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN2O2/c1-3-13(2)18-8-10-19(11-9-18)16(20)12-21-15-6-4-14(17)5-7-15/h4-7,13H,3,8-12H2,1-2H3/p+1/t13-/m1/s1
InChIKeyZKRNPUSPEKWIJP-CYBMUJFWSA-O
XLogP1.35
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone with MolForge

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Related Compounds

1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone
CID 3251737
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
(2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119324380
1-[2-(4-bromophenoxy)acetyl]piperidin-4-one
CID 39451901
2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7028182
1-[2-(4-bromophenoxy)acetyl]piperidine-4-carboxylic acid
CID 2462231
2-(4-butan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 103599891
2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406764
1-[4-[(2R)-butan-2-yl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 806922
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677
2-(4-bromophenoxy)-N-[(2S)-butan-2-yl]acetamide
CID 888398

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone (CID 7320038) is 2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone is CC[C@@H](C)[NH+]1CCN(C(=O)COc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is ZKRNPUSPEKWIJP-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H23BrN2O2/c1-3-13(2)18-8-10-19(11-9-18)16(20)12-21-15-6-4-14(17)5-7-15/h4-7,13H,3,8-12H2,1-2H3/p+1/t13-/m1/s1.
What are the key properties of 2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone?
2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 356.28 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 7320038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).