3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

C17H16ClN3O2 — CID 46594402

IUPAC3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCCOc1ccc(-c2noc(CNc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C17H16ClN3O2/c1-2-22-15-8-6-12(7-9-15)17-20-16(23-21-17)11-19-14-5-3-4-13(18)10-14/h3-10,19H,2,11H2,1H3
InChIKeyFZJGMADRZCTJJQ-UHFFFAOYSA-N
MW329.79 g/mol
LogP4.40
Rot. Bonds6

About 3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 46594402) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID46594402
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCCOc1ccc(-c2noc(CNc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C17H16ClN3O2/c1-2-22-15-8-6-12(7-9-15)17-20-16(23-21-17)11-19-14-5-3-4-13(18)10-14/h3-10,19H,2,11H2,1H3
InChIKeyFZJGMADRZCTJJQ-UHFFFAOYSA-N
XLogP4.40
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 78815627
3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 60837251
3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 60837591
3-chloro-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 63548246
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,2,2-trifluoroethoxy)aniline
CID 60537777
3,5-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771037
1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761962
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline
CID 100670031
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide
CID 56923225
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
CID 133314634
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 30776452
3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771036

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 46594402) is 3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is CCOc1ccc(-c2noc(CNc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of 3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is FZJGMADRZCTJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-2-22-15-8-6-12(7-9-15)17-20-16(23-21-17)11-19-14-5-3-4-13(18)10-14/h3-10,19H,2,11H2,1H3.
What are the key properties of 3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 329.79 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 46594402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).