3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide

C16H28N2O3 — CID 87636299

IUPAC3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide
SMILESC=C(COCC(=C)CC(=O)NCCC)CC(=O)NCCC
InChIInChI=1S/C16H28N2O3/c1-5-7-17-15(19)9-13(3)11-21-12-14(4)10-16(20)18-8-6-2/h3-12H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyWNXUDWYAKSSUAF-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.95
Rot. Bonds12

About 3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide

3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide (PubChem CID 87636299) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide.

Molecular Properties

Compound Name3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide
PubChem CID87636299
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide
SMILESC=C(COCC(=C)CC(=O)NCCC)CC(=O)NCCC
InChIInChI=1S/C16H28N2O3/c1-5-7-17-15(19)9-13(3)11-21-12-14(4)10-16(20)18-8-6-2/h3-12H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyWNXUDWYAKSSUAF-UHFFFAOYSA-N
XLogP1.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide 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 3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide?
The IUPAC name of 3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide (CID 87636299) is 3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide.
What is the SMILES notation for 3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide?
The canonical SMILES for 3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide is C=C(COCC(=C)CC(=O)NCCC)CC(=O)NCCC.
What is the InChIKey of 3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide?
The InChIKey is WNXUDWYAKSSUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-5-7-17-15(19)9-13(3)11-21-12-14(4)10-16(20)18-8-6-2/h3-12H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of 3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide?
3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide has a molecular weight of 296.41 g/mol, XLogP of 1.95, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methylidene-4-oxo-4-(propylamino)butoxy]methyl]-N-propylbut-3-enamide is sourced from PubChem (CID 87636299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).