1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C16H21N3O3 — CID 120859350

IUPAC1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCCOc1ccc(-c2nc(C3(N)CCC3)no2)cc1OCC
InChIInChI=1S/C16H21N3O3/c1-3-20-12-7-6-11(10-13(12)21-4-2)14-18-15(19-22-14)16(17)8-5-9-16/h6-7,10H,3-5,8-9,17H2,1-2H3
InChIKeyYPEWOTVPJPKORL-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.87
Rot. Bonds6

About 1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120859350) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120859350
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCCOc1ccc(-c2nc(C3(N)CCC3)no2)cc1OCC
InChIInChI=1S/C16H21N3O3/c1-3-20-12-7-6-11(10-13(12)21-4-2)14-18-15(19-22-14)16(17)8-5-9-16/h6-7,10H,3-5,8-9,17H2,1-2H3
InChIKeyYPEWOTVPJPKORL-UHFFFAOYSA-N
XLogP2.87
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851442
1-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861722
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862536
1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863388
1-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853935
1-[5-(3-propoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 62920379
1-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61351739
1-[5-(2,3-dihydro-1H-inden-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858813
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854803
[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide
CID 120860566
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855098
1-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120856611

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120859350) is 1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is CCOc1ccc(-c2nc(C3(N)CCC3)no2)cc1OCC.
What is the InChIKey of 1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is YPEWOTVPJPKORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-3-20-12-7-6-11(10-13(12)21-4-2)14-18-15(19-22-14)16(17)8-5-9-16/h6-7,10H,3-5,8-9,17H2,1-2H3.
What are the key properties of 1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 303.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120859350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).