3-methyl-5-[(E)-2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole;hydrochloride

C18H23ClN2O2 — CID 6448482

IUPAC3-methyl-5-[(E)-2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole;hydrochloride
SMILESCc1cc(/C=C/c2ccccc2OCCN2CCCC2)on1.Cl
InChIInChI=1S/C18H22N2O2.ClH/c1-15-14-17(22-19-15)9-8-16-6-2-3-7-18(16)21-13-12-20-10-4-5-11-20;/h2-3,6-9,14H,4-5,10-13H2,1H3;1H/b9-8+;
InChIKeyCMDQYYTVHUEWNR-HRNDJLQDSA-N
MW334.85 g/mol
LogP4.05
Rot. Bonds6

About 3-methyl-5-[(E)-2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole;hydrochloride

3-methyl-5-[(E)-2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole;hydrochloride (PubChem CID 6448482) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 3-methyl-5-[(E)-2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name3-methyl-5-[(E)-2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole;hydrochloride
PubChem CID6448482
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name3-methyl-5-[(E)-2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole;hydrochloride
SMILESCc1cc(/C=C/c2ccccc2OCCN2CCCC2)on1.Cl
InChIInChI=1S/C18H22N2O2.ClH/c1-15-14-17(22-19-15)9-8-16-6-2-3-7-18(16)21-13-12-20-10-4-5-11-20;/h2-3,6-9,14H,4-5,10-13H2,1H3;1H/b9-8+;
InChIKeyCMDQYYTVHUEWNR-HRNDJLQDSA-N
XLogP4.05
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(E)-2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole;hydrochloride?
The IUPAC name of 3-methyl-5-[(E)-2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole;hydrochloride (CID 6448482) is 3-methyl-5-[(E)-2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 3-methyl-5-[(E)-2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole;hydrochloride?
The canonical SMILES for 3-methyl-5-[(E)-2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole;hydrochloride is Cc1cc(/C=C/c2ccccc2OCCN2CCCC2)on1.Cl.
What is the InChIKey of 3-methyl-5-[(E)-2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole;hydrochloride?
The InChIKey is CMDQYYTVHUEWNR-HRNDJLQDSA-N. The full InChI is InChI=1S/C18H22N2O2.ClH/c1-15-14-17(22-19-15)9-8-16-6-2-3-7-18(16)21-13-12-20-10-4-5-11-20;/h2-3,6-9,14H,4-5,10-13H2,1H3;1H/b9-8+;.
What are the key properties of 3-methyl-5-[(E)-2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole;hydrochloride?
3-methyl-5-[(E)-2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole;hydrochloride has a molecular weight of 334.85 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(E)-2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 6448482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).