4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

C16H18N2O2 — CID 80721102

IUPAC4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESNCC#Cc1ccc(C(=O)NC2CC3CCC2O3)cc1
InChIInChI=1S/C16H18N2O2/c17-9-1-2-11-3-5-12(6-4-11)16(19)18-14-10-13-7-8-15(14)20-13/h3-6,13-15H,7-10,17H2,(H,18,19)
InChIKeyJNPFYTMEQLZSPC-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.05
Rot. Bonds2

About 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (PubChem CID 80721102) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
PubChem CID80721102
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESNCC#Cc1ccc(C(=O)NC2CC3CCC2O3)cc1
InChIInChI=1S/C16H18N2O2/c17-9-1-2-11-3-5-12(6-4-11)16(19)18-14-10-13-7-8-15(14)20-13/h3-6,13-15H,7-10,17H2,(H,18,19)
InChIKeyJNPFYTMEQLZSPC-UHFFFAOYSA-N
XLogP1.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 81111849
4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80716198
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80716084
4-(3-aminoprop-1-ynyl)-N-(4-hydroxycyclohexyl)benzamide
CID 60820586
3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113358348
3-hydroxy-4-iodo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113434890
3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80716270
4-amino-3-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80719465
4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopentyl)benzamide
CID 79872322
3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113256587
3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80715634
4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-sulfamoylbenzamide
CID 80611769

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (CID 80721102) is 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is NCC#Cc1ccc(C(=O)NC2CC3CCC2O3)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The InChIKey is JNPFYTMEQLZSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-9-1-2-11-3-5-12(6-4-11)16(19)18-14-10-13-7-8-15(14)20-13/h3-6,13-15H,7-10,17H2,(H,18,19).
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide has a molecular weight of 270.33 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is sourced from PubChem (CID 80721102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).