1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C20H22ClN3O2 — CID 120859641

IUPAC1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCC(Oc1ccc(-c2ccccc2)cc1)c1nc(C2(N)CCC2)no1.Cl
InChIInChI=1S/C20H21N3O2.ClH/c1-14(18-22-19(23-25-18)20(21)12-5-13-20)24-17-10-8-16(9-11-17)15-6-3-2-4-7-15;/h2-4,6-11,14H,5,12-13,21H2,1H3;1H
InChIKeyVRZLIOQYWMPZDL-UHFFFAOYSA-N
MW371.87 g/mol
LogP4.64
Rot. Bonds5

About 1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120859641) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120859641
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCC(Oc1ccc(-c2ccccc2)cc1)c1nc(C2(N)CCC2)no1.Cl
InChIInChI=1S/C20H21N3O2.ClH/c1-14(18-22-19(23-25-18)20(21)12-5-13-20)24-17-10-8-16(9-11-17)15-6-3-2-4-7-15;/h2-4,6-11,14H,5,12-13,21H2,1H3;1H
InChIKeyVRZLIOQYWMPZDL-UHFFFAOYSA-N
XLogP4.64
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(1-phenoxyethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853877
1-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864326
1-[5-[1-(3-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854157
1-[5-[1-(2-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853344
1-[5-(1-phenylmethoxyethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853454
1-[5-[1-(2,4-dichlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861132
1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862814
1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859241
N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
CID 120864077
1-[5-[1-(2,4-dichlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853160
5-[1-(4-methoxyphenoxy)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 2953085
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862536

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120859641) is 1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is CC(Oc1ccc(-c2ccccc2)cc1)c1nc(C2(N)CCC2)no1.Cl.
What is the InChIKey of 1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is VRZLIOQYWMPZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.ClH/c1-14(18-22-19(23-25-18)20(21)12-5-13-20)24-17-10-8-16(9-11-17)15-6-3-2-4-7-15;/h2-4,6-11,14H,5,12-13,21H2,1H3;1H.
What are the key properties of 1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 371.87 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120859641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).