3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

C13H17N3O2 — CID 80716270

IUPAC3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESNc1cc(N)cc(C(=O)NC2CC3CCC2O3)c1
InChIInChI=1S/C13H17N3O2/c14-8-3-7(4-9(15)5-8)13(17)16-11-6-10-1-2-12(11)18-10/h3-5,10-12H,1-2,6,14-15H2,(H,16,17)
InChIKeyXLZRDROZEYCNHU-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.90
Rot. Bonds2

About 3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (PubChem CID 80716270) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.

Molecular Properties

Compound Name3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
PubChem CID80716270
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESNc1cc(N)cc(C(=O)NC2CC3CCC2O3)c1
InChIInChI=1S/C13H17N3O2/c14-8-3-7(4-9(15)5-8)13(17)16-11-6-10-1-2-12(11)18-10/h3-5,10-12H,1-2,6,14-15H2,(H,16,17)
InChIKeyXLZRDROZEYCNHU-UHFFFAOYSA-N
XLogP0.90
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The IUPAC name of 3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (CID 80716270) is 3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.
What is the SMILES notation for 3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The canonical SMILES for 3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is Nc1cc(N)cc(C(=O)NC2CC3CCC2O3)c1.
What is the InChIKey of 3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The InChIKey is XLZRDROZEYCNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-8-3-7(4-9(15)5-8)13(17)16-11-6-10-1-2-12(11)18-10/h3-5,10-12H,1-2,6,14-15H2,(H,16,17).
What are the key properties of 3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide has a molecular weight of 247.30 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is sourced from PubChem (CID 80716270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).