3-(4-ethoxy-3-fluoroanilino)azepan-2-one

C14H19FN2O2 — CID 115589008

IUPAC3-(4-ethoxy-3-fluoroanilino)azepan-2-one
SMILESCCOc1ccc(NC2CCCCNC2=O)cc1F
InChIInChI=1S/C14H19FN2O2/c1-2-19-13-7-6-10(9-11(13)15)17-12-5-3-4-8-16-14(12)18/h6-7,9,12,17H,2-5,8H2,1H3,(H,16,18)
InChIKeyMKXJJNJVTDZBHL-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.31
Rot. Bonds4

About 3-(4-ethoxy-3-fluoroanilino)azepan-2-one

3-(4-ethoxy-3-fluoroanilino)azepan-2-one (PubChem CID 115589008) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-(4-ethoxy-3-fluoroanilino)azepan-2-one.

Molecular Properties

Compound Name3-(4-ethoxy-3-fluoroanilino)azepan-2-one
PubChem CID115589008
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name3-(4-ethoxy-3-fluoroanilino)azepan-2-one
SMILESCCOc1ccc(NC2CCCCNC2=O)cc1F
InChIInChI=1S/C14H19FN2O2/c1-2-19-13-7-6-10(9-11(13)15)17-12-5-3-4-8-16-14(12)18/h6-7,9,12,17H,2-5,8H2,1H3,(H,16,18)
InChIKeyMKXJJNJVTDZBHL-UHFFFAOYSA-N
XLogP2.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluoroanilino)azepan-2-one
CID 42940986
N-[2-methoxy-5-[[(3S)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 37305986
3-(4-fluoro-3-methoxyanilino)pyrrolidin-2-one
CID 126782179
(3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one
CID 51982995
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102
N-(4-ethoxy-3-fluorophenyl)oxepan-4-amine
CID 115919016
3-(3-butan-2-yloxyanilino)azepan-2-one
CID 61494916
ethyl 2-amino-5-[(2-oxopiperidin-3-yl)amino]benzoate
CID 62092277
N-(4-ethoxy-3-fluorophenyl)spiro[3.5]nonan-3-amine
CID 102952301
N-(4-ethoxy-3-fluorophenyl)oxolan-3-amine
CID 115743254
N-[2-methyl-4-[[(3R)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 25344003
3-[1-(2-ethoxyphenyl)ethylamino]piperidin-2-one
CID 62092472

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-fluoroanilino)azepan-2-one?
The IUPAC name of 3-(4-ethoxy-3-fluoroanilino)azepan-2-one (CID 115589008) is 3-(4-ethoxy-3-fluoroanilino)azepan-2-one.
What is the SMILES notation for 3-(4-ethoxy-3-fluoroanilino)azepan-2-one?
The canonical SMILES for 3-(4-ethoxy-3-fluoroanilino)azepan-2-one is CCOc1ccc(NC2CCCCNC2=O)cc1F.
What is the InChIKey of 3-(4-ethoxy-3-fluoroanilino)azepan-2-one?
The InChIKey is MKXJJNJVTDZBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-2-19-13-7-6-10(9-11(13)15)17-12-5-3-4-8-16-14(12)18/h6-7,9,12,17H,2-5,8H2,1H3,(H,16,18).
What are the key properties of 3-(4-ethoxy-3-fluoroanilino)azepan-2-one?
3-(4-ethoxy-3-fluoroanilino)azepan-2-one has a molecular weight of 266.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-fluoroanilino)azepan-2-one is sourced from PubChem (CID 115589008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).