3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline

C16H19N3O2 — CID 104609642

IUPAC3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
SMILESCOC1(c2noc(/C=C/c3cccc(N)c3)n2)CCCC1
InChIInChI=1S/C16H19N3O2/c1-20-16(9-2-3-10-16)15-18-14(21-19-15)8-7-12-5-4-6-13(17)11-12/h4-8,11H,2-3,9-10,17H2,1H3/b8-7+
InChIKeyTVPPBQNEOXOGGX-BQYQJAHWSA-N
MW285.35 g/mol
LogP3.24
Rot. Bonds4

About 3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline

3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline (PubChem CID 104609642) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline.

Molecular Properties

Compound Name3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
PubChem CID104609642
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
SMILESCOC1(c2noc(/C=C/c3cccc(N)c3)n2)CCCC1
InChIInChI=1S/C16H19N3O2/c1-20-16(9-2-3-10-16)15-18-14(21-19-15)8-7-12-5-4-6-13(17)11-12/h4-8,11H,2-3,9-10,17H2,1H3/b8-7+
InChIKeyTVPPBQNEOXOGGX-BQYQJAHWSA-N
XLogP3.24
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methoxycyclopentyl)-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]-1,2,4-oxadiazole
CID 167982034
3-[(E)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
CID 115340174
3-[(E)-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115340155
1-[5-[(E)-2-(3-propan-2-yloxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864766
3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-amine
CID 104609719
4-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104609706
3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 116632651
3-[(E)-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115340336
1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853967
3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116742709
3-[(E)-2-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115340348
6-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116701531

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The IUPAC name of 3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline (CID 104609642) is 3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline.
What is the SMILES notation for 3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The canonical SMILES for 3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline is COC1(c2noc(/C=C/c3cccc(N)c3)n2)CCCC1.
What is the InChIKey of 3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The InChIKey is TVPPBQNEOXOGGX-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-20-16(9-2-3-10-16)15-18-14(21-19-15)8-7-12-5-4-6-13(17)11-12/h4-8,11H,2-3,9-10,17H2,1H3/b8-7+.
What are the key properties of 3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline has a molecular weight of 285.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline is sourced from PubChem (CID 104609642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).