[2-oxo-2-(4-propan-2-ylpiperazin-4-ium-1-yl)ethyl]azanium

C9H21N3O+2 — CID 7023646

IUPAC[2-oxo-2-(4-propan-2-ylpiperazin-4-ium-1-yl)ethyl]azanium
SMILESCC(C)[NH+]1CCN(C(=O)C[NH3+])CC1
InChIInChI=1S/C9H19N3O/c1-8(2)11-3-5-12(6-4-11)9(13)7-10/h8H,3-7,10H2,1-2H3/p+2
InChIKeyXDMDSQSMNHEMBA-UHFFFAOYSA-P
MW187.29 g/mol
LogP-2.64
Rot. Bonds2

About [2-oxo-2-(4-propan-2-ylpiperazin-4-ium-1-yl)ethyl]azanium

[2-oxo-2-(4-propan-2-ylpiperazin-4-ium-1-yl)ethyl]azanium (PubChem CID 7023646) has the molecular formula C9H21N3O+2 and a molecular weight of 187.29 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylpiperazin-4-ium-1-yl)ethyl]azanium.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylpiperazin-4-ium-1-yl)ethyl]azanium
PubChem CID7023646
Molecular FormulaC9H21N3O+2
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name[2-oxo-2-(4-propan-2-ylpiperazin-4-ium-1-yl)ethyl]azanium
SMILESCC(C)[NH+]1CCN(C(=O)C[NH3+])CC1
InChIInChI=1S/C9H19N3O/c1-8(2)11-3-5-12(6-4-11)9(13)7-10/h8H,3-7,10H2,1-2H3/p+2
InChIKeyXDMDSQSMNHEMBA-UHFFFAOYSA-P
XLogP-2.64
TPSA52.39 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 5-2.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 7145137
(2-oxo-2-pyrrolidin-1-ylethyl)azanium
CID 40787505
3-amino-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 2756459
4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate
CID 2050836
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone
CID 9379307
1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone
CID 3251737
3-amino-1-(aziridin-1-yl)propan-1-one
CID 87106938
[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]azanium
CID 7023643
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
CID 6988523
3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 60963917
3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate
CID 2051404
4-(3-aminobutanoyl)piperazine-1-sulfonamide
CID 61042216

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylpiperazin-4-ium-1-yl)ethyl]azanium?
The IUPAC name of [2-oxo-2-(4-propan-2-ylpiperazin-4-ium-1-yl)ethyl]azanium (CID 7023646) is [2-oxo-2-(4-propan-2-ylpiperazin-4-ium-1-yl)ethyl]azanium.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylpiperazin-4-ium-1-yl)ethyl]azanium?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylpiperazin-4-ium-1-yl)ethyl]azanium is CC(C)[NH+]1CCN(C(=O)C[NH3+])CC1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylpiperazin-4-ium-1-yl)ethyl]azanium?
The InChIKey is XDMDSQSMNHEMBA-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H19N3O/c1-8(2)11-3-5-12(6-4-11)9(13)7-10/h8H,3-7,10H2,1-2H3/p+2.
What are the key properties of [2-oxo-2-(4-propan-2-ylpiperazin-4-ium-1-yl)ethyl]azanium?
[2-oxo-2-(4-propan-2-ylpiperazin-4-ium-1-yl)ethyl]azanium has a molecular weight of 187.29 g/mol, XLogP of -2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylpiperazin-4-ium-1-yl)ethyl]azanium is sourced from PubChem (CID 7023646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).