N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(methylamino)butanamide

C12H23N3O — CID 60841131

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(methylamino)butanamide
SMILESCNCCCC(=O)NC1CN2CCC1CC2
InChIInChI=1S/C12H23N3O/c1-13-6-2-3-12(16)14-11-9-15-7-4-10(11)5-8-15/h10-11,13H,2-9H2,1H3,(H,14,16)
InChIKeyXHLXJBICLVBLLR-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.20
Rot. Bonds5

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(methylamino)butanamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(methylamino)butanamide (PubChem CID 60841131) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(methylamino)butanamide
PubChem CID60841131
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(methylamino)butanamide
SMILESCNCCCC(=O)NC1CN2CCC1CC2
InChIInChI=1S/C12H23N3O/c1-13-6-2-3-12(16)14-11-9-15-7-4-10(11)5-8-15/h10-11,13H,2-9H2,1H3,(H,14,16)
InChIKeyXHLXJBICLVBLLR-UHFFFAOYSA-N
XLogP0.20
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-4-(methylamino)butanamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(methylamino)butanamide (CID 60841131) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(methylamino)butanamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(methylamino)butanamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(methylamino)butanamide is CNCCCC(=O)NC1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(methylamino)butanamide?
The InChIKey is XHLXJBICLVBLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-13-6-2-3-12(16)14-11-9-15-7-4-10(11)5-8-15/h10-11,13H,2-9H2,1H3,(H,14,16).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(methylamino)butanamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(methylamino)butanamide has a molecular weight of 225.34 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(methylamino)butanamide is sourced from PubChem (CID 60841131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).