4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one

C13H26N2O2 — CID 124732222

IUPAC4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one
SMILESCCOCCCC(=O)N1CCN(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C13H26N2O2/c1-5-17-10-6-7-13(16)15-9-8-14(4)11(2)12(15)3/h11-12H,5-10H2,1-4H3/t11-,12+/m0/s1
InChIKeyJKGLJGFKJNTKNN-NWDGAFQWSA-N
MW242.36 g/mol
LogP1.35
Rot. Bonds5

About 4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one

4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one (PubChem CID 124732222) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one
PubChem CID124732222
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one
SMILESCCOCCCC(=O)N1CCN(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C13H26N2O2/c1-5-17-10-6-7-13(16)15-9-8-14(4)11(2)12(15)3/h11-12H,5-10H2,1-4H3/t11-,12+/m0/s1
InChIKeyJKGLJGFKJNTKNN-NWDGAFQWSA-N
XLogP1.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one with MolForge

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Related Compounds

4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
CID 82705112
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one
CID 103440873
4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116635896
methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate
CID 112729164
4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one
CID 170000941
4-ethoxy-1-[3-(methylamino)pyrrolidin-1-yl]butan-1-one
CID 81466362
4-(4-ethoxybutanoyl)-3-ethylpiperazin-2-one
CID 78947868
1-[(3R)-3-aminopiperidin-1-yl]-4-ethoxybutan-1-one
CID 102978557
4-ethoxy-1-(4-hydroxy-4-methylpiperidin-1-yl)butan-1-one
CID 80707058
ethane;4-ethoxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 156820072
1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride
CID 120570561
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-ethoxybutan-1-one;hydrochloride
CID 120819208

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one (CID 124732222) is 4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one is CCOCCCC(=O)N1CCN(C)[C@@H](C)[C@H]1C.
What is the InChIKey of 4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one?
The InChIKey is JKGLJGFKJNTKNN-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-5-17-10-6-7-13(16)15-9-8-14(4)11(2)12(15)3/h11-12H,5-10H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of 4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one?
4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one has a molecular weight of 242.36 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 124732222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).