5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole

C19H25N3O2 — CID 3448170

IUPAC5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C=Cc2ccccc2OCCN2CCCCCC2)n1
InChIInChI=1S/C19H25N3O2/c1-16-20-19(24-21-16)11-10-17-8-4-5-9-18(17)23-15-14-22-12-6-2-3-7-13-22/h4-5,8-11H,2-3,6-7,12-15H2,1H3
InChIKeyPFBRCDMNZOKUKK-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.80
Rot. Bonds6

About 5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole

5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 3448170) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole
PubChem CID3448170
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C=Cc2ccccc2OCCN2CCCCCC2)n1
InChIInChI=1S/C19H25N3O2/c1-16-20-19(24-21-16)11-10-17-8-4-5-9-18(17)23-15-14-22-12-6-2-3-7-13-22/h4-5,8-11H,2-3,6-7,12-15H2,1H3
InChIKeyPFBRCDMNZOKUKK-UHFFFAOYSA-N
XLogP3.80
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[2-[2-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole
CID 71435080
5-[(E)-2-[2-[2-(azepan-1-ium-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole
CID 7104389
1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride
CID 71576016
3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride
CID 6448484
1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane
CID 70526767
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol
CID 69498019
2,2-dimethyl-5-[[2-(2-piperidin-1-ylethoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599807
1-[2-(4-methylnaphthalen-1-yl)oxyethyl]piperidine
CID 71054217
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine
CID 58154732
5-[1-[2-(2-chlorophenoxy)ethyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 128986563

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole (CID 3448170) is 5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(C=Cc2ccccc2OCCN2CCCCCC2)n1.
What is the InChIKey of 5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is PFBRCDMNZOKUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-16-20-19(24-21-16)11-10-17-8-4-5-9-18(17)23-15-14-22-12-6-2-3-7-13-22/h4-5,8-11H,2-3,6-7,12-15H2,1H3.
What are the key properties of 5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole?
5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 327.43 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 3448170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).