4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one

C11H22N2O2 — CID 82705112

IUPAC4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
SMILESCCOCCCC(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C11H22N2O2/c1-3-15-8-4-5-11(14)13-7-6-12-9-10(13)2/h10,12H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyNVVSXCAJDZMHFB-JTQLQIEISA-N
MW214.31 g/mol
LogP0.62
Rot. Bonds5

About 4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one

4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one (PubChem CID 82705112) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
PubChem CID82705112
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
SMILESCCOCCCC(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C11H22N2O2/c1-3-15-8-4-5-11(14)13-7-6-12-9-10(13)2/h10,12H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyNVVSXCAJDZMHFB-JTQLQIEISA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one (CID 82705112) is 4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one is CCOCCCC(=O)N1CCNC[C@@H]1C.
What is the InChIKey of 4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one?
The InChIKey is NVVSXCAJDZMHFB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H22N2O2/c1-3-15-8-4-5-11(14)13-7-6-12-9-10(13)2/h10,12H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one?
4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one has a molecular weight of 214.31 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 82705112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).