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

C15H27N5O — CID 79961533

IUPAC1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
SMILESCCNC(Cc1nc(C2CN3CCN2CC3)no1)C(C)C
InChIInChI=1S/C15H27N5O/c1-4-16-12(11(2)3)9-14-17-15(18-21-14)13-10-19-5-7-20(13)8-6-19/h11-13,16H,4-10H2,1-3H3
InChIKeyQFKMHTLVXVQQTM-UHFFFAOYSA-N
MW293.42 g/mol
LogP0.92
Rot. Bonds6

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

1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine (PubChem CID 79961533) has the molecular formula C15H27N5O and a molecular weight of 293.42 g/mol. Its IUPAC name is 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
PubChem CID79961533
Molecular FormulaC15H27N5O
Molecular Weight293.42 g/mol
Exact Mass293.22
IUPAC Name1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
SMILESCCNC(Cc1nc(C2CN3CCN2CC3)no1)C(C)C
InChIInChI=1S/C15H27N5O/c1-4-16-12(11(2)3)9-14-17-15(18-21-14)13-10-19-5-7-20(13)8-6-19/h11-13,16H,4-10H2,1-3H3
InChIKeyQFKMHTLVXVQQTM-UHFFFAOYSA-N
XLogP0.92
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 ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 79974712
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]-3,3-dimethylbutan-2-amine
CID 79974802
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-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 79961527
3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(2-methylbutan-2-yloxymethyl)-1,2,4-oxadiazole
CID 128847905
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
CID 115337564
5-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
CID 79959602
1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-methyl-N-propylbutan-2-amine
CID 63347774
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
1-cyclopropyl-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone
CID 79974290

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine?
The IUPAC name of 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) is 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine.
What is the SMILES notation for 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine?
The canonical SMILES for 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine is CCNC(Cc1nc(C2CN3CCN2CC3)no1)C(C)C.
What is the InChIKey of 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine?
The InChIKey is QFKMHTLVXVQQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O/c1-4-16-12(11(2)3)9-14-17-15(18-21-14)13-10-19-5-7-20(13)8-6-19/h11-13,16H,4-10H2,1-3H3.
What are the key properties of 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine?
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine has a molecular weight of 293.42 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine is sourced from PubChem (CID 79961533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).