[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium

C14H23N3O+2 — CID 7145137

IUPAC[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium
SMILESC[C@@H](c1ccccc1)[NH+]1CCN(C(=O)C[NH3+])CC1
InChIInChI=1S/C14H21N3O/c1-12(13-5-3-2-4-6-13)16-7-9-17(10-8-16)14(18)11-15/h2-6,12H,7-11,15H2,1H3/p+2/t12-/m0/s1
InChIKeyYRYJXOGSURUVGR-LBPRGKRZSA-P
MW249.36 g/mol
LogP-1.28
Rot. Bonds3

About [2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium

[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium (PubChem CID 7145137) has the molecular formula C14H23N3O+2 and a molecular weight of 249.36 g/mol. Its IUPAC name is [2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium.

Molecular Properties

Compound Name[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium
PubChem CID7145137
Molecular FormulaC14H23N3O+2
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium
SMILESC[C@@H](c1ccccc1)[NH+]1CCN(C(=O)C[NH3+])CC1
InChIInChI=1S/C14H21N3O/c1-12(13-5-3-2-4-6-13)16-7-9-17(10-8-16)14(18)11-15/h2-6,12H,7-11,15H2,1H3/p+2/t12-/m0/s1
InChIKeyYRYJXOGSURUVGR-LBPRGKRZSA-P
XLogP-1.28
TPSA52.39 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium with MolForge

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Related Compounds

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
N-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide
CID 8819642
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8843202
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
CID 6988523
3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate
CID 2051404
4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide
CID 4228452
1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one
CID 7348933
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone
CID 7316989
N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-phenylacetamide
CID 7472809
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium
CID 7967516
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium?
The IUPAC name of [2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium (CID 7145137) is [2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium.
What is the SMILES notation for [2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium?
The canonical SMILES for [2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium is C[C@@H](c1ccccc1)[NH+]1CCN(C(=O)C[NH3+])CC1.
What is the InChIKey of [2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium?
The InChIKey is YRYJXOGSURUVGR-LBPRGKRZSA-P. The full InChI is InChI=1S/C14H21N3O/c1-12(13-5-3-2-4-6-13)16-7-9-17(10-8-16)14(18)11-15/h2-6,12H,7-11,15H2,1H3/p+2/t12-/m0/s1.
What are the key properties of [2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium?
[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium has a molecular weight of 249.36 g/mol, XLogP of -1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium is sourced from PubChem (CID 7145137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).