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

C10H20N2O2 — CID 80546467

IUPACethyl (E)-4-[2-(dimethylamino)ethylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCN(C)C
InChIInChI=1S/C10H20N2O2/c1-4-14-10(13)6-5-7-11-8-9-12(2)3/h5-6,11H,4,7-9H2,1-3H3/b6-5+
InChIKeyBRCQBUPHRWPDMU-AATRIKPKSA-N
MW200.28 g/mol
LogP0.26
Rot. Bonds7

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

ethyl (E)-4-[2-(dimethylamino)ethylamino]but-2-enoate (PubChem CID 80546467) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl (E)-4-[2-(dimethylamino)ethylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-(dimethylamino)ethylamino]but-2-enoate
PubChem CID80546467
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Nameethyl (E)-4-[2-(dimethylamino)ethylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCN(C)C
InChIInChI=1S/C10H20N2O2/c1-4-14-10(13)6-5-7-11-8-9-12(2)3/h5-6,11H,4,7-9H2,1-3H3/b6-5+
InChIKeyBRCQBUPHRWPDMU-AATRIKPKSA-N
XLogP0.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.26
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-(dimethylamino)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-(dimethylamino)ethylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-(dimethylamino)ethylamino]but-2-enoate (CID 80546467) is ethyl (E)-4-[2-(dimethylamino)ethylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-(dimethylamino)ethylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-(dimethylamino)ethylamino]but-2-enoate is CCOC(=O)/C=C/CNCCN(C)C.
What is the InChIKey of ethyl (E)-4-[2-(dimethylamino)ethylamino]but-2-enoate?
The InChIKey is BRCQBUPHRWPDMU-AATRIKPKSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-4-14-10(13)6-5-7-11-8-9-12(2)3/h5-6,11H,4,7-9H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-[2-(dimethylamino)ethylamino]but-2-enoate?
ethyl (E)-4-[2-(dimethylamino)ethylamino]but-2-enoate has a molecular weight of 200.28 g/mol, XLogP of 0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-(dimethylamino)ethylamino]but-2-enoate is sourced from PubChem (CID 80546467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).