2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide

C13H25N3O — CID 43084857

IUPAC2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)NC1CN2CCC1CC2
InChIInChI=1S/C13H25N3O/c1-9(2)14-13(17)10(3)15-12-8-16-6-4-11(12)5-7-16/h9-12,15H,4-8H2,1-3H3,(H,14,17)
InChIKeyYQZJORHWILBMGK-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.58
Rot. Bonds4

About 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide

2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide (PubChem CID 43084857) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide
PubChem CID43084857
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)NC1CN2CCC1CC2
InChIInChI=1S/C13H25N3O/c1-9(2)14-13(17)10(3)15-12-8-16-6-4-11(12)5-7-16/h9-12,15H,4-8H2,1-3H3,(H,14,17)
InChIKeyYQZJORHWILBMGK-UHFFFAOYSA-N
XLogP0.58
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide (CID 43084857) is 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)NC1CN2CCC1CC2.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide?
The InChIKey is YQZJORHWILBMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-9(2)14-13(17)10(3)15-12-8-16-6-4-11(12)5-7-16/h9-12,15H,4-8H2,1-3H3,(H,14,17).
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide?
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide has a molecular weight of 239.36 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide is sourced from PubChem (CID 43084857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).