ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate

C14H28N2O4+2 — CID 13431241

IUPACethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate
SMILESCCOC(=O)C[N+]1(C)CC[N+](C)(CC(=O)OCC)CC1
InChIInChI=1S/C14H28N2O4/c1-5-19-13(17)11-15(3)7-9-16(4,10-8-15)12-14(18)20-6-2/h5-12H2,1-4H3/q+2
InChIKeyUKYQHPVWSHMXIE-UHFFFAOYSA-N
MW288.39 g/mol
LogP0.02
Rot. Bonds6

About ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate

ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate (PubChem CID 13431241) has the molecular formula C14H28N2O4+2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate
PubChem CID13431241
Molecular FormulaC14H28N2O4+2
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Nameethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate
SMILESCCOC(=O)C[N+]1(C)CC[N+](C)(CC(=O)OCC)CC1
InChIInChI=1S/C14H28N2O4/c1-5-19-13(17)11-15(3)7-9-16(4,10-8-15)12-14(18)20-6-2/h5-12H2,1-4H3/q+2
InChIKeyUKYQHPVWSHMXIE-UHFFFAOYSA-N
XLogP0.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate 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 ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate (CID 13431241) is ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate is CCOC(=O)C[N+]1(C)CC[N+](C)(CC(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate?
The InChIKey is UKYQHPVWSHMXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-5-19-13(17)11-15(3)7-9-16(4,10-8-15)12-14(18)20-6-2/h5-12H2,1-4H3/q+2.
What are the key properties of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate?
ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate has a molecular weight of 288.39 g/mol, XLogP of 0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate is sourced from PubChem (CID 13431241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).