2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide

C12H20N4O — CID 43180244

IUPAC2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CNC1CN2CCC1CC2
InChIInChI=1S/C12H20N4O/c13-4-1-5-14-12(17)8-15-11-9-16-6-2-10(11)3-7-16/h10-11,15H,1-3,5-9H2,(H,14,17)
InChIKeyIZZHZFWPHURXQE-UHFFFAOYSA-N
MW236.32 g/mol
LogP-0.30
Rot. Bonds5

About 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide

2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide (PubChem CID 43180244) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide
PubChem CID43180244
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CNC1CN2CCC1CC2
InChIInChI=1S/C12H20N4O/c13-4-1-5-14-12(17)8-15-11-9-16-6-2-10(11)3-7-16/h10-11,15H,1-3,5-9H2,(H,14,17)
InChIKeyIZZHZFWPHURXQE-UHFFFAOYSA-N
XLogP-0.30
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide (CID 43180244) is 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide is N#CCCNC(=O)CNC1CN2CCC1CC2.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide?
The InChIKey is IZZHZFWPHURXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c13-4-1-5-14-12(17)8-15-11-9-16-6-2-10(11)3-7-16/h10-11,15H,1-3,5-9H2,(H,14,17).
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide?
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide has a molecular weight of 236.32 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 43180244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).