3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium

C11H23N2O2+ — CID 7058665

IUPAC3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium
SMILESCCOC(=O)C/C(C)=N/CCC[NH+](C)C
InChIInChI=1S/C11H22N2O2/c1-5-15-11(14)9-10(2)12-7-6-8-13(3)4/h5-9H2,1-4H3/p+1/b12-10+
InChIKeyPBLNAJLHYWXNSR-ZRDIBKRKSA-O
MW215.32 g/mol
LogP-0.06
Rot. Bonds7

About 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium

3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium (PubChem CID 7058665) has the molecular formula C11H23N2O2+ and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium
PubChem CID7058665
Molecular FormulaC11H23N2O2+
Molecular Weight215.32 g/mol
Exact Mass215.18
IUPAC Name3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium
SMILESCCOC(=O)C/C(C)=N/CCC[NH+](C)C
InChIInChI=1S/C11H22N2O2/c1-5-15-11(14)9-10(2)12-7-6-8-13(3)4/h5-9H2,1-4H3/p+1/b12-10+
InChIKeyPBLNAJLHYWXNSR-ZRDIBKRKSA-O
XLogP-0.06
TPSA43.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid
CID 56609518
propyl 3-butyliminobutanoate
CID 19796782
(6-ethoxy-6-oxohexyl)-dimethylazanium
CID 20571658
ethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate
CID 123454744
ethyl 3-(ethoxycarbonylhydrazinylidene)butanoate
CID 566543
ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate
CID 5385390
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
3-(ethoxycarbonylamino)propyl-dimethylazanium chloride
CID 86735956
bis(ethyl 3-oxobutanoate);methane
CID 161351489
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
cobalt;ethyl 3-oxobutanoate
CID 87182205

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium (CID 7058665) is 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium is CCOC(=O)C/C(C)=N/CCC[NH+](C)C.
What is the InChIKey of 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium?
The InChIKey is PBLNAJLHYWXNSR-ZRDIBKRKSA-O. The full InChI is InChI=1S/C11H22N2O2/c1-5-15-11(14)9-10(2)12-7-6-8-13(3)4/h5-9H2,1-4H3/p+1/b12-10+.
What are the key properties of 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium?
3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium has a molecular weight of 215.32 g/mol, XLogP of -0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium is sourced from PubChem (CID 7058665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).