2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

C17H20N2O2 — CID 81111849

IUPAC2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESCc1ccc(C#CCN)c(C(=O)NC2CC3CCC2O3)c1
InChIInChI=1S/C17H20N2O2/c1-11-4-5-12(3-2-8-18)14(9-11)17(20)19-15-10-13-6-7-16(15)21-13/h4-5,9,13,15-16H,6-8,10,18H2,1H3,(H,19,20)
InChIKeyXYTYQSNMDBJKGP-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.35
Rot. Bonds2

About 2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (PubChem CID 81111849) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
PubChem CID81111849
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESCc1ccc(C#CCN)c(C(=O)NC2CC3CCC2O3)c1
InChIInChI=1S/C17H20N2O2/c1-11-4-5-12(3-2-8-18)14(9-11)17(20)19-15-10-13-6-7-16(15)21-13/h4-5,9,13,15-16H,6-8,10,18H2,1H3,(H,19,20)
InChIKeyXYTYQSNMDBJKGP-UHFFFAOYSA-N
XLogP1.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.35
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)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide
CID 81112326
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-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80721102
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide
CID 81111991
2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide
CID 81111848
2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide
CID 114550753
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(2-methylcyclopentyl)benzamide
CID 81112587
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
4-fluoro-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 112702474
2-(3-aminoprop-1-ynyl)-5-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 81111983
3-amino-6-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-benzothiophene-2-carboxamide
CID 80725640
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104959905

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (CID 81111849) is 2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is Cc1ccc(C#CCN)c(C(=O)NC2CC3CCC2O3)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The InChIKey is XYTYQSNMDBJKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-4-5-12(3-2-8-18)14(9-11)17(20)19-15-10-13-6-7-16(15)21-13/h4-5,9,13,15-16H,6-8,10,18H2,1H3,(H,19,20).
What are the key properties of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide has a molecular weight of 284.36 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is sourced from PubChem (CID 81111849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).