2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

C17H22FN3O2 — CID 126789495

IUPAC2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCC(C)Cc1noc(CNc2cc(F)ccc2OCC2CC2)n1
InChIInChI=1S/C17H22FN3O2/c1-11(2)7-16-20-17(23-21-16)9-19-14-8-13(18)5-6-15(14)22-10-12-3-4-12/h5-6,8,11-12,19H,3-4,7,9-10H2,1-2H3
InChIKeyFMRUCNRIVXSTQM-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.81
Rot. Bonds8

About 2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 126789495) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID126789495
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCC(C)Cc1noc(CNc2cc(F)ccc2OCC2CC2)n1
InChIInChI=1S/C17H22FN3O2/c1-11(2)7-16-20-17(23-21-16)9-19-14-8-13(18)5-6-15(14)22-10-12-3-4-12/h5-6,8,11-12,19H,3-4,7,9-10H2,1-2H3
InChIKeyFMRUCNRIVXSTQM-UHFFFAOYSA-N
XLogP3.81
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 126789495) is 2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is CC(C)Cc1noc(CNc2cc(F)ccc2OCC2CC2)n1.
What is the InChIKey of 2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is FMRUCNRIVXSTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-11(2)7-16-20-17(23-21-16)9-19-14-8-13(18)5-6-15(14)22-10-12-3-4-12/h5-6,8,11-12,19H,3-4,7,9-10H2,1-2H3.
What are the key properties of 2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 319.38 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-5-fluoro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 126789495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).