ethyl 3-(2-but-3-enoxyethylamino)butanoate

C12H23NO3 — CID 106401724

IUPACethyl 3-(2-but-3-enoxyethylamino)butanoate
SMILESC=CCCOCCNC(C)CC(=O)OCC
InChIInChI=1S/C12H23NO3/c1-4-6-8-15-9-7-13-11(3)10-12(14)16-5-2/h4,11,13H,1,5-10H2,2-3H3
InChIKeyHFOQZKQQPPRNBH-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.51
Rot. Bonds10

About ethyl 3-(2-but-3-enoxyethylamino)butanoate

ethyl 3-(2-but-3-enoxyethylamino)butanoate (PubChem CID 106401724) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 3-(2-but-3-enoxyethylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-(2-but-3-enoxyethylamino)butanoate
PubChem CID106401724
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 3-(2-but-3-enoxyethylamino)butanoate
SMILESC=CCCOCCNC(C)CC(=O)OCC
InChIInChI=1S/C12H23NO3/c1-4-6-8-15-9-7-13-11(3)10-12(14)16-5-2/h4,11,13H,1,5-10H2,2-3H3
InChIKeyHFOQZKQQPPRNBH-UHFFFAOYSA-N
XLogP1.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-but-3-enoxyethylamino)butanoate 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

methyl 3-(2-but-3-enoxyethylamino)butanoate
CID 103952227
3-(2-but-3-enoxyethylamino)butanamide
CID 115896708
ethyl 3-but-3-enoxypropanoate
CID 43174166
ethyl 3-[3-(2-hydroxyethoxy)propylamino]butanoate
CID 106305458
methyl 3-(2-ethoxyethylamino)butanoate
CID 43590969
ethyl 6-(2-but-3-enoxyethylamino)hexanoate
CID 106401753
2-(2-but-3-enoxyethylamino)-N,N-diethylpropanamide
CID 103852838
tert-butyl N-[2-(2-but-3-enoxyethylamino)propyl]carbamate
CID 106396997
N-(2-but-3-enoxyethyl)-4-methoxybutan-2-amine
CID 103852873
(2R)-2-amino-N-(2-but-3-enoxyethyl)propanamide
CID 106398122
ethyl 4-but-3-enoxy-3-oxobutanoate
CID 63890082
methyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate
CID 106401667

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-but-3-enoxyethylamino)butanoate?
The IUPAC name of ethyl 3-(2-but-3-enoxyethylamino)butanoate (CID 106401724) is ethyl 3-(2-but-3-enoxyethylamino)butanoate.
What is the SMILES notation for ethyl 3-(2-but-3-enoxyethylamino)butanoate?
The canonical SMILES for ethyl 3-(2-but-3-enoxyethylamino)butanoate is C=CCCOCCNC(C)CC(=O)OCC.
What is the InChIKey of ethyl 3-(2-but-3-enoxyethylamino)butanoate?
The InChIKey is HFOQZKQQPPRNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-6-8-15-9-7-13-11(3)10-12(14)16-5-2/h4,11,13H,1,5-10H2,2-3H3.
What are the key properties of ethyl 3-(2-but-3-enoxyethylamino)butanoate?
ethyl 3-(2-but-3-enoxyethylamino)butanoate has a molecular weight of 229.32 g/mol, XLogP of 1.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-but-3-enoxyethylamino)butanoate is sourced from PubChem (CID 106401724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).