1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate

C15H19FN2O2 — CID 10356197

IUPAC1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate
SMILESCC[N+](C)(C)CC#CCO/C([O-])=N/c1ccc(F)cc1
InChIInChI=1S/C15H19FN2O2/c1-4-18(2,3)11-5-6-12-20-15(19)17-14-9-7-13(16)8-10-14/h7-10H,4,11-12H2,1-3H3
InChIKeyYIHGHXAIBRPLNB-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.29
Rot. Bonds4

About 1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate

1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate (PubChem CID 10356197) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate.

Molecular Properties

Compound Name1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate
PubChem CID10356197
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate
SMILESCC[N+](C)(C)CC#CCO/C([O-])=N/c1ccc(F)cc1
InChIInChI=1S/C15H19FN2O2/c1-4-18(2,3)11-5-6-12-20-15(19)17-14-9-7-13(16)8-10-14/h7-10H,4,11-12H2,1-3H3
InChIKeyYIHGHXAIBRPLNB-UHFFFAOYSA-N
XLogP1.29
TPSA44.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate?
The IUPAC name of 1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate (CID 10356197) is 1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate.
What is the SMILES notation for 1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate?
The canonical SMILES for 1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate is CC[N+](C)(C)CC#CCO/C([O-])=N/c1ccc(F)cc1.
What is the InChIKey of 1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate?
The InChIKey is YIHGHXAIBRPLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-4-18(2,3)11-5-6-12-20-15(19)17-14-9-7-13(16)8-10-14/h7-10H,4,11-12H2,1-3H3.
What are the key properties of 1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate?
1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate has a molecular weight of 278.33 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate is sourced from PubChem (CID 10356197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).