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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Related Compounds

3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80715634
4-amino-3-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80719465
3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113358348
6-amino-5-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridine-3-carboxamide
CID 80602684
3-hydroxy-4-iodo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113434890
3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113256587
6-amino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxamide
CID 80731683
4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-sulfamoylbenzamide
CID 80611769
4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80721102
3,5-diamino-N-(2-methylcyclohexyl)benzamide
CID 61090027
3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
CID 99833611
2,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 103760946

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).