ethyl 4-(dimethylamino)-3-iminobutanoate

C8H16N2O2 — CID 54156700

IUPACethyl 4-(dimethylamino)-3-iminobutanoate
SMILES[H]/N=C(/CC(=O)OCC)CN(C)C
InChIInChI=1S/C8H16N2O2/c1-4-12-8(11)5-7(9)6-10(2)3/h9H,4-6H2,1-3H3/b9-7-
InChIKeyOLOYAZRTDJJROM-CLFYSBASSA-N
MW172.23 g/mol
LogP0.52
Rot. Bonds5

About ethyl 4-(dimethylamino)-3-iminobutanoate

ethyl 4-(dimethylamino)-3-iminobutanoate (PubChem CID 54156700) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is ethyl 4-(dimethylamino)-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 4-(dimethylamino)-3-iminobutanoate
PubChem CID54156700
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Nameethyl 4-(dimethylamino)-3-iminobutanoate
SMILES[H]/N=C(/CC(=O)OCC)CN(C)C
InChIInChI=1S/C8H16N2O2/c1-4-12-8(11)5-7(9)6-10(2)3/h9H,4-6H2,1-3H3/b9-7-
InChIKeyOLOYAZRTDJJROM-CLFYSBASSA-N
XLogP0.52
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-ethoxy-N,N-diethyl-3-(hydroxyimino)-N-methyl-4-oxobutan-1-aminium iodide
CID 44654595
[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium;hydroiodide
CID 131665717
Ethyl 3-[3-(dimethylamino)propylimino]butanoate
CID 7058666
2-(Dimethylamino)ethyl 3-iminobutanoate
CID 54111919
Methyl 4-(dimethylamino)-3-iminobutanoate
CID 54557352
(3E)-4-ethoxy-N,N-diethyl-3-(hydroxyimino)-N-methyl-4-oxobutan-1-aminium
CID 6413313
(4-Ethoxy-3-hydroxyimino-4-oxobutyl)-diethyl-methylazanium
CID 6806597
3-[(4-Ethoxy-4-oxobutan-2-ylidene)amino]propyl-trimethylazanium
CID 7061842
[(3Z)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium
CID 7380937
[(3Z)-4-ethoxy-3-oxidoimino-4-oxobutyl]-diethyl-methylazanium
CID 131665718

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dimethylamino)-3-iminobutanoate?
The IUPAC name of ethyl 4-(dimethylamino)-3-iminobutanoate (CID 54156700) is ethyl 4-(dimethylamino)-3-iminobutanoate.
What is the SMILES notation for ethyl 4-(dimethylamino)-3-iminobutanoate?
The canonical SMILES for ethyl 4-(dimethylamino)-3-iminobutanoate is [H]/N=C(/CC(=O)OCC)CN(C)C.
What is the InChIKey of ethyl 4-(dimethylamino)-3-iminobutanoate?
The InChIKey is OLOYAZRTDJJROM-CLFYSBASSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-4-12-8(11)5-7(9)6-10(2)3/h9H,4-6H2,1-3H3/b9-7-.
What are the key properties of ethyl 4-(dimethylamino)-3-iminobutanoate?
ethyl 4-(dimethylamino)-3-iminobutanoate has a molecular weight of 172.23 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dimethylamino)-3-iminobutanoate is sourced from PubChem (CID 54156700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).