N-(4-aminobut-2-enyl)-2-(2-fluorophenyl)-2-methoxyacetamide

C13H17FN2O2 — CID 166794454

IUPACN-(4-aminobut-2-enyl)-2-(2-fluorophenyl)-2-methoxyacetamide
SMILESCOC(C(=O)NCC=CCN)c1ccccc1F
InChIInChI=1S/C13H17FN2O2/c1-18-12(10-6-2-3-7-11(10)14)13(17)16-9-5-4-8-15/h2-7,12H,8-9,15H2,1H3,(H,16,17)
InChIKeyDDJXNLRFDISHBK-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.14
Rot. Bonds6

About N-(4-aminobut-2-enyl)-2-(2-fluorophenyl)-2-methoxyacetamide

N-(4-aminobut-2-enyl)-2-(2-fluorophenyl)-2-methoxyacetamide (PubChem CID 166794454) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is N-(4-aminobut-2-enyl)-2-(2-fluorophenyl)-2-methoxyacetamide.

Molecular Properties

Compound NameN-(4-aminobut-2-enyl)-2-(2-fluorophenyl)-2-methoxyacetamide
PubChem CID166794454
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC NameN-(4-aminobut-2-enyl)-2-(2-fluorophenyl)-2-methoxyacetamide
SMILESCOC(C(=O)NCC=CCN)c1ccccc1F
InChIInChI=1S/C13H17FN2O2/c1-18-12(10-6-2-3-7-11(10)14)13(17)16-9-5-4-8-15/h2-7,12H,8-9,15H2,1H3,(H,16,17)
InChIKeyDDJXNLRFDISHBK-UHFFFAOYSA-N
XLogP1.14
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobut-2-enyl)-2-(2-fluorophenyl)-2-methoxyacetamide?
The IUPAC name of N-(4-aminobut-2-enyl)-2-(2-fluorophenyl)-2-methoxyacetamide (CID 166794454) is N-(4-aminobut-2-enyl)-2-(2-fluorophenyl)-2-methoxyacetamide.
What is the SMILES notation for N-(4-aminobut-2-enyl)-2-(2-fluorophenyl)-2-methoxyacetamide?
The canonical SMILES for N-(4-aminobut-2-enyl)-2-(2-fluorophenyl)-2-methoxyacetamide is COC(C(=O)NCC=CCN)c1ccccc1F.
What is the InChIKey of N-(4-aminobut-2-enyl)-2-(2-fluorophenyl)-2-methoxyacetamide?
The InChIKey is DDJXNLRFDISHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-18-12(10-6-2-3-7-11(10)14)13(17)16-9-5-4-8-15/h2-7,12H,8-9,15H2,1H3,(H,16,17).
What are the key properties of N-(4-aminobut-2-enyl)-2-(2-fluorophenyl)-2-methoxyacetamide?
N-(4-aminobut-2-enyl)-2-(2-fluorophenyl)-2-methoxyacetamide has a molecular weight of 252.29 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobut-2-enyl)-2-(2-fluorophenyl)-2-methoxyacetamide is sourced from PubChem (CID 166794454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).