3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine

C15H27N5O — CID 79961527

IUPAC3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)c1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C15H27N5O/c1-4-5-16-12(3)11(2)15-17-14(18-21-15)13-10-19-6-8-20(13)9-7-19/h11-13,16H,4-10H2,1-3H3
InChIKeyQAJJFPQTIYUZII-UHFFFAOYSA-N
MW293.42 g/mol
LogP1.23
Rot. Bonds6

About 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine

3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine (PubChem CID 79961527) has the molecular formula C15H27N5O and a molecular weight of 293.42 g/mol. Its IUPAC name is 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
PubChem CID79961527
Molecular FormulaC15H27N5O
Molecular Weight293.42 g/mol
Exact Mass293.22
IUPAC Name3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)c1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C15H27N5O/c1-4-5-16-12(3)11(2)15-17-14(18-21-15)13-10-19-6-8-20(13)9-7-19/h11-13,16H,4-10H2,1-3H3
InChIKeyQAJJFPQTIYUZII-UHFFFAOYSA-N
XLogP1.23
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole
CID 79974799
3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540143
3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 65389298
3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 79959615
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
CID 79961533
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81084258
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 79974463
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 79974712
N-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 79969276
3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-ethylbutan-2-amine
CID 63347961
cyclohexyl-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 79959997
3-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 116733060

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The IUPAC name of 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine (CID 79961527) is 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine.
What is the SMILES notation for 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The canonical SMILES for 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine is CCCNC(C)C(C)c1nc(C2CN3CCN2CC3)no1.
What is the InChIKey of 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The InChIKey is QAJJFPQTIYUZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O/c1-4-5-16-12(3)11(2)15-17-14(18-21-15)13-10-19-6-8-20(13)9-7-19/h11-13,16H,4-10H2,1-3H3.
What are the key properties of 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine has a molecular weight of 293.42 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine is sourced from PubChem (CID 79961527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).