N-(1-azabicyclo[2.2.2]octan-3-yl)but-3-enamide

C11H18N2O — CID 89108264

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)but-3-enamide
SMILESC=CCC(=O)NC1CN2CCC1CC2
InChIInChI=1S/C11H18N2O/c1-2-3-11(14)12-10-8-13-6-4-9(10)5-7-13/h2,9-10H,1,3-8H2,(H,12,14)
InChIKeySLGAOGSBJJGILJ-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.77
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)but-3-enamide

N-(1-azabicyclo[2.2.2]octan-3-yl)but-3-enamide (PubChem CID 89108264) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)but-3-enamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)but-3-enamide
PubChem CID89108264
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)but-3-enamide
SMILESC=CCC(=O)NC1CN2CCC1CC2
InChIInChI=1S/C11H18N2O/c1-2-3-11(14)12-10-8-13-6-4-9(10)5-7-13/h2,9-10H,1,3-8H2,(H,12,14)
InChIKeySLGAOGSBJJGILJ-UHFFFAOYSA-N
XLogP0.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)but-3-enamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)but-3-enamide (CID 89108264) is N-(1-azabicyclo[2.2.2]octan-3-yl)but-3-enamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)but-3-enamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)but-3-enamide is C=CCC(=O)NC1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)but-3-enamide?
The InChIKey is SLGAOGSBJJGILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-2-3-11(14)12-10-8-13-6-4-9(10)5-7-13/h2,9-10H,1,3-8H2,(H,12,14).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)but-3-enamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)but-3-enamide has a molecular weight of 194.28 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)but-3-enamide is sourced from PubChem (CID 89108264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).