5-[(E)-2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2-oxazole;hydrochloride

C20H27ClN2O2 — CID 6448480

IUPAC5-[(E)-2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2-oxazole;hydrochloride
SMILESCc1cc(/C=C/c2ccccc2OCCN2CCCCCC2)on1.Cl
InChIInChI=1S/C20H26N2O2.ClH/c1-17-16-19(24-21-17)11-10-18-8-4-5-9-20(18)23-15-14-22-12-6-2-3-7-13-22;/h4-5,8-11,16H,2-3,6-7,12-15H2,1H3;1H/b11-10+;
InChIKeySVZYXFNXKGAXNO-ASTDGNLGSA-N
MW362.90 g/mol
LogP4.83
Rot. Bonds6

About 5-[(E)-2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2-oxazole;hydrochloride

5-[(E)-2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2-oxazole;hydrochloride (PubChem CID 6448480) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is 5-[(E)-2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[(E)-2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2-oxazole;hydrochloride
PubChem CID6448480
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name5-[(E)-2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2-oxazole;hydrochloride
SMILESCc1cc(/C=C/c2ccccc2OCCN2CCCCCC2)on1.Cl
InChIInChI=1S/C20H26N2O2.ClH/c1-17-16-19(24-21-17)11-10-18-8-4-5-9-20(18)23-15-14-22-12-6-2-3-7-13-22;/h4-5,8-11,16H,2-3,6-7,12-15H2,1H3;1H/b11-10+;
InChIKeySVZYXFNXKGAXNO-ASTDGNLGSA-N
XLogP4.83
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[(E)-2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2-oxazole;hydrochloride (CID 6448480) is 5-[(E)-2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[(E)-2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[(E)-2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2-oxazole;hydrochloride is Cc1cc(/C=C/c2ccccc2OCCN2CCCCCC2)on1.Cl.
What is the InChIKey of 5-[(E)-2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2-oxazole;hydrochloride?
The InChIKey is SVZYXFNXKGAXNO-ASTDGNLGSA-N. The full InChI is InChI=1S/C20H26N2O2.ClH/c1-17-16-19(24-21-17)11-10-18-8-4-5-9-20(18)23-15-14-22-12-6-2-3-7-13-22;/h4-5,8-11,16H,2-3,6-7,12-15H2,1H3;1H/b11-10+;.
What are the key properties of 5-[(E)-2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2-oxazole;hydrochloride?
5-[(E)-2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2-oxazole;hydrochloride has a molecular weight of 362.90 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[2-[2-(azepan-1-yl)ethoxy]phenyl]ethenyl]-3-methyl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 6448480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).