1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone

C16H24ClN2O2+ — CID 3251737

IUPAC1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone
SMILESCCC(C)[NH+]1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2O2/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
InChIKeyKXBHTZYDYCXWQJ-UHFFFAOYSA-O
MW311.83 g/mol
LogP1.24
Rot. Bonds5

About 1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone

1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone (PubChem CID 3251737) has the molecular formula C16H24ClN2O2+ and a molecular weight of 311.83 g/mol. Its IUPAC name is 1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone
PubChem CID3251737
Molecular FormulaC16H24ClN2O2+
Molecular Weight311.83 g/mol
Exact Mass311.15
IUPAC Name1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone
SMILESCCC(C)[NH+]1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2O2/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
InChIKeyKXBHTZYDYCXWQJ-UHFFFAOYSA-O
XLogP1.24
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone
CID 7320038
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7330223
2-(4-chlorophenoxy)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186881
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]propanenitrile
CID 63337761
N-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-2-ethylbutanamide
CID 108555618
2-(4-chlorophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706729
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 112630530
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46100506
(3R)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile
CID 94498307
3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile
CID 51091678

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone (CID 3251737) is 1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone is CCC(C)[NH+]1CCN(C(=O)COc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone?
The InChIKey is KXBHTZYDYCXWQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23ClN2O2/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.
What are the key properties of 1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone?
1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone has a molecular weight of 311.83 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 3251737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).