3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride

C17H22ClN3O2 — CID 120858607

IUPAC3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride
SMILESCc1ccc(C)c(C(=O)CCc2nc(C3(N)CCC3)no2)c1.Cl
InChIInChI=1S/C17H21N3O2.ClH/c1-11-4-5-12(2)13(10-11)14(21)6-7-15-19-16(20-22-15)17(18)8-3-9-17;/h4-5,10H,3,6-9,18H2,1-2H3;1H
InChIKeyINKXBODZBSEHIF-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.26
Rot. Bonds5

About 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride

3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride (PubChem CID 120858607) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride
PubChem CID120858607
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride
SMILESCc1ccc(C)c(C(=O)CCc2nc(C3(N)CCC3)no2)c1.Cl
InChIInChI=1S/C17H21N3O2.ClH/c1-11-4-5-12(2)13(10-11)14(21)6-7-15-19-16(20-22-15)17(18)8-3-9-17;/h4-5,10H,3,6-9,18H2,1-2H3;1H
InChIKeyINKXBODZBSEHIF-UHFFFAOYSA-N
XLogP3.26
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride
CID 120850125
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 120852961
[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride
CID 120858811
3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one
CID 120893037
1-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858621
1-[5-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 62504830
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 120859363
1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864528
1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120961286
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline
CID 120862662
1-[5-[(2-methoxy-5-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860451
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-thiophen-2-ylpropan-1-one;hydrochloride
CID 120852871

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride?
The IUPAC name of 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride (CID 120858607) is 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride is Cc1ccc(C)c(C(=O)CCc2nc(C3(N)CCC3)no2)c1.Cl.
What is the InChIKey of 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride?
The InChIKey is INKXBODZBSEHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.ClH/c1-11-4-5-12(2)13(10-11)14(21)6-7-15-19-16(20-22-15)17(18)8-3-9-17;/h4-5,10H,3,6-9,18H2,1-2H3;1H.
What are the key properties of 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride?
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride has a molecular weight of 335.84 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 120858607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).