2-(3-aminoprop-1-ynyl)-5-fluoro-N-(oxan-4-ylmethyl)benzamide

C16H19FN2O2 — CID 63706102

IUPAC2-(3-aminoprop-1-ynyl)-5-fluoro-N-(oxan-4-ylmethyl)benzamide
SMILESNCC#Cc1ccc(F)cc1C(=O)NCC1CCOCC1
InChIInChI=1S/C16H19FN2O2/c17-14-4-3-13(2-1-7-18)15(10-14)16(20)19-11-12-5-8-21-9-6-12/h3-4,10,12H,5-9,11,18H2,(H,19,20)
InChIKeyYXLDXRNARLRNPG-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.29
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(oxan-4-ylmethyl)benzamide

2-(3-aminoprop-1-ynyl)-5-fluoro-N-(oxan-4-ylmethyl)benzamide (PubChem CID 63706102) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-5-fluoro-N-(oxan-4-ylmethyl)benzamide
PubChem CID63706102
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name2-(3-aminoprop-1-ynyl)-5-fluoro-N-(oxan-4-ylmethyl)benzamide
SMILESNCC#Cc1ccc(F)cc1C(=O)NCC1CCOCC1
InChIInChI=1S/C16H19FN2O2/c17-14-4-3-13(2-1-7-18)15(10-14)16(20)19-11-12-5-8-21-9-6-12/h3-4,10,12H,5-9,11,18H2,(H,19,20)
InChIKeyYXLDXRNARLRNPG-UHFFFAOYSA-N
XLogP1.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(oxan-4-ylmethyl)benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(oxan-4-ylmethyl)benzamide (CID 63706102) is 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(oxan-4-ylmethyl)benzamide is NCC#Cc1ccc(F)cc1C(=O)NCC1CCOCC1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(oxan-4-ylmethyl)benzamide?
The InChIKey is YXLDXRNARLRNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c17-14-4-3-13(2-1-7-18)15(10-14)16(20)19-11-12-5-8-21-9-6-12/h3-4,10,12H,5-9,11,18H2,(H,19,20).
What are the key properties of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(oxan-4-ylmethyl)benzamide?
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(oxan-4-ylmethyl)benzamide has a molecular weight of 290.34 g/mol, XLogP of 1.29, 3 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-fluoro-N-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 63706102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).