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

C21H22ClN3O2 — CID 120858811

IUPAC[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride
SMILESCc1ccc(C)c(C(=O)c2ccccc2-c2nc(C3(N)CCC3)no2)c1.Cl
InChIInChI=1S/C21H21N3O2.ClH/c1-13-8-9-14(2)17(12-13)18(25)15-6-3-4-7-16(15)19-23-20(24-26-19)21(22)10-5-11-21;/h3-4,6-9,12H,5,10-11,22H2,1-2H3;1H
InChIKeyGPNZSGVNPLYGKU-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.34
Rot. Bonds4

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

[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride (PubChem CID 120858811) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride
PubChem CID120858811
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride
SMILESCc1ccc(C)c(C(=O)c2ccccc2-c2nc(C3(N)CCC3)no2)c1.Cl
InChIInChI=1S/C21H21N3O2.ClH/c1-13-8-9-14(2)17(12-13)18(25)15-6-3-4-7-16(15)19-23-20(24-26-19)21(22)10-5-11-21;/h3-4,6-9,12H,5,10-11,22H2,1-2H3;1H
InChIKeyGPNZSGVNPLYGKU-UHFFFAOYSA-N
XLogP4.34
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-methylphenyl)methanone;hydrochloride
CID 120864049
(2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride
CID 120865027
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride
CID 120858607
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride
CID 120850125
1-[5-[3-(2,4-dimethylphenyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864388
1-[5-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862317
1-[5-[2-(2-methylphenyl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859836
1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 65462850
1-[5-(3-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850184
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]phenyl]-2,2-dimethylpropanamide
CID 120855325
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 120862484
N-[5-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylphenyl]benzamide;hydrochloride
CID 120863605

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride?
The IUPAC name of [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride (CID 120858811) is [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride.
What is the SMILES notation for [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride?
The canonical SMILES for [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride is Cc1ccc(C)c(C(=O)c2ccccc2-c2nc(C3(N)CCC3)no2)c1.Cl.
What is the InChIKey of [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride?
The InChIKey is GPNZSGVNPLYGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2.ClH/c1-13-8-9-14(2)17(12-13)18(25)15-6-3-4-7-16(15)19-23-20(24-26-19)21(22)10-5-11-21;/h3-4,6-9,12H,5,10-11,22H2,1-2H3;1H.
What are the key properties of [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride?
[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride has a molecular weight of 383.88 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride is sourced from PubChem (CID 120858811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).