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

C19H26N3O2+ — CID 7104389

IUPAC5-[(E)-2-[2-[2-(azepan-1-ium-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(/C=C/c2ccccc2OCC[NH+]2CCCCCC2)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/p+1/b11-10+
InChIKeyPFBRCDMNZOKUKK-ZHACJKMWSA-O
MW328.44 g/mol
LogP2.39
Rot. Bonds6

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

5-[(E)-2-[2-[2-(azepan-1-ium-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 7104389) has the molecular formula C19H26N3O2+ and a molecular weight of 328.44 g/mol. Its IUPAC name is 5-[(E)-2-[2-[2-(azepan-1-ium-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(E)-2-[2-[2-(azepan-1-ium-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole
PubChem CID7104389
Molecular FormulaC19H26N3O2+
Molecular Weight328.44 g/mol
Exact Mass328.20
IUPAC Name5-[(E)-2-[2-[2-(azepan-1-ium-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(/C=C/c2ccccc2OCC[NH+]2CCCCCC2)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/p+1/b11-10+
InChIKeyPFBRCDMNZOKUKK-ZHACJKMWSA-O
XLogP2.39
TPSA52.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole
CID 3448170
5-[2-(2-methoxyphenyl)ethenyl]-3-methyl-1,2,4-oxadiazole
CID 4278176
1-[5-(2-methylphenoxy)pentyl]piperidin-1-ium
CID 2057428
(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
1-(4-naphthalen-1-yloxybutyl)piperidin-1-ium
CID 2057909
3-methyl-5-[2-[2-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole
CID 71435080
1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium
CID 7412859
1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium
CID 2237951
2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate
CID 42228594
1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium
CID 7446205
4-(2-naphthalen-1-yloxyethyl)morpholin-4-ium
CID 7074084
1-[5-(2-methoxyphenoxy)pentyl]piperidin-1-ium
CID 2304779

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[2-[2-(azepan-1-ium-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(E)-2-[2-[2-(azepan-1-ium-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole (CID 7104389) is 5-[(E)-2-[2-[2-(azepan-1-ium-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(E)-2-[2-[2-(azepan-1-ium-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(E)-2-[2-[2-(azepan-1-ium-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(/C=C/c2ccccc2OCC[NH+]2CCCCCC2)n1.
What is the InChIKey of 5-[(E)-2-[2-[2-(azepan-1-ium-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is PFBRCDMNZOKUKK-ZHACJKMWSA-O. 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/p+1/b11-10+.
What are the key properties of 5-[(E)-2-[2-[2-(azepan-1-ium-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole?
5-[(E)-2-[2-[2-(azepan-1-ium-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 328.44 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[2-[2-(azepan-1-ium-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 7104389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).