4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pyridine-2-carboximidamide

C13H18N4O — CID 66392896

IUPAC4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(CN2CC3CCC(C2)O3)ccn1
InChIInChI=1S/C13H18N4O/c14-13(15)12-5-9(3-4-16-12)6-17-7-10-1-2-11(8-17)18-10/h3-5,10-11H,1-2,6-8H2,(H3,14,15)
InChIKeyVUGLOWAKJXRBAY-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.73
Rot. Bonds3

About 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pyridine-2-carboximidamide

4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pyridine-2-carboximidamide (PubChem CID 66392896) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pyridine-2-carboximidamide.

Molecular Properties

Compound Name4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pyridine-2-carboximidamide
PubChem CID66392896
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(CN2CC3CCC(C2)O3)ccn1
InChIInChI=1S/C13H18N4O/c14-13(15)12-5-9(3-4-16-12)6-17-7-10-1-2-11(8-17)18-10/h3-5,10-11H,1-2,6-8H2,(H3,14,15)
InChIKeyVUGLOWAKJXRBAY-UHFFFAOYSA-N
XLogP0.73
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pyridine-2-carboximidamide?
The IUPAC name of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pyridine-2-carboximidamide (CID 66392896) is 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pyridine-2-carboximidamide.
What is the SMILES notation for 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pyridine-2-carboximidamide?
The canonical SMILES for 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pyridine-2-carboximidamide is [H]/N=C(\N)c1cc(CN2CC3CCC(C2)O3)ccn1.
What is the InChIKey of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pyridine-2-carboximidamide?
The InChIKey is VUGLOWAKJXRBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c14-13(15)12-5-9(3-4-16-12)6-17-7-10-1-2-11(8-17)18-10/h3-5,10-11H,1-2,6-8H2,(H3,14,15).
What are the key properties of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pyridine-2-carboximidamide?
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pyridine-2-carboximidamide has a molecular weight of 246.31 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pyridine-2-carboximidamide is sourced from PubChem (CID 66392896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).