3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one

C12H21N3O2 — CID 116808735

IUPAC3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCCN(CC)c1noc(C(C(C)=O)C(C)C)n1
InChIInChI=1S/C12H21N3O2/c1-6-15(7-2)12-13-11(17-14-12)10(8(3)4)9(5)16/h8,10H,6-7H2,1-5H3
InChIKeyIRMWWOUGPIOXJM-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.24
Rot. Bonds6

About 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one

3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (PubChem CID 116808735) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
PubChem CID116808735
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCCN(CC)c1noc(C(C(C)=O)C(C)C)n1
InChIInChI=1S/C12H21N3O2/c1-6-15(7-2)12-13-11(17-14-12)10(8(3)4)9(5)16/h8,10H,6-7H2,1-5H3
InChIKeyIRMWWOUGPIOXJM-UHFFFAOYSA-N
XLogP2.24
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-(3-propyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63344414
1-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]ethanol
CID 116808889
4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63346626
5-(1-aminoethyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine
CID 116806455
5-[(1S)-1-amino-3-methylbutyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine
CID 104904371
4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 55202198
3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 112743797
N,N-diethyl-5-[3-(ethylamino)butan-2-yl]-1,2,4-oxadiazol-3-amine
CID 116809052
3-amino-1-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837373
4-methyl-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63344584
N,N-diethyl-5-[2-methyl-4-(propylamino)pentan-3-yl]-1,2,4-oxadiazol-3-amine
CID 116809085
4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 79965293

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The IUPAC name of 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (CID 116808735) is 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.
What is the SMILES notation for 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The canonical SMILES for 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is CCN(CC)c1noc(C(C(C)=O)C(C)C)n1.
What is the InChIKey of 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The InChIKey is IRMWWOUGPIOXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-6-15(7-2)12-13-11(17-14-12)10(8(3)4)9(5)16/h8,10H,6-7H2,1-5H3.
What are the key properties of 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one has a molecular weight of 239.32 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is sourced from PubChem (CID 116808735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).