ethyl (E)-4-[2-(diethylamino)ethylamino]but-2-enoate

C12H24N2O2 — CID 80546732

IUPACethyl (E)-4-[2-(diethylamino)ethylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCN(CC)CC
InChIInChI=1S/C12H24N2O2/c1-4-14(5-2)11-10-13-9-7-8-12(15)16-6-3/h7-8,13H,4-6,9-11H2,1-3H3/b8-7+
InChIKeyQHYCHZBYWXRMBJ-BQYQJAHWSA-N
MW228.34 g/mol
LogP1.04
Rot. Bonds9

About ethyl (E)-4-[2-(diethylamino)ethylamino]but-2-enoate

ethyl (E)-4-[2-(diethylamino)ethylamino]but-2-enoate (PubChem CID 80546732) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is ethyl (E)-4-[2-(diethylamino)ethylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-(diethylamino)ethylamino]but-2-enoate
PubChem CID80546732
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nameethyl (E)-4-[2-(diethylamino)ethylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCN(CC)CC
InChIInChI=1S/C12H24N2O2/c1-4-14(5-2)11-10-13-9-7-8-12(15)16-6-3/h7-8,13H,4-6,9-11H2,1-3H3/b8-7+
InChIKeyQHYCHZBYWXRMBJ-BQYQJAHWSA-N
XLogP1.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[2-(diethylamino)ethylamino]but-2-enoate 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 (E)-4-[2-(diethylamino)ethylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-(diethylamino)ethylamino]but-2-enoate (CID 80546732) is ethyl (E)-4-[2-(diethylamino)ethylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-(diethylamino)ethylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-(diethylamino)ethylamino]but-2-enoate is CCOC(=O)/C=C/CNCCN(CC)CC.
What is the InChIKey of ethyl (E)-4-[2-(diethylamino)ethylamino]but-2-enoate?
The InChIKey is QHYCHZBYWXRMBJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-4-14(5-2)11-10-13-9-7-8-12(15)16-6-3/h7-8,13H,4-6,9-11H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-4-[2-(diethylamino)ethylamino]but-2-enoate?
ethyl (E)-4-[2-(diethylamino)ethylamino]but-2-enoate has a molecular weight of 228.34 g/mol, XLogP of 1.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-(diethylamino)ethylamino]but-2-enoate is sourced from PubChem (CID 80546732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).