2-[5-[butan-2-yl(methyl)amino]-1,2,4-oxadiazol-3-yl]-1-phenylpropan-1-one

C16H21N3O2 — CID 70557145

IUPAC2-[5-[butan-2-yl(methyl)amino]-1,2,4-oxadiazol-3-yl]-1-phenylpropan-1-one
SMILESCCC(C)N(C)c1nc(C(C)C(=O)c2ccccc2)no1
InChIInChI=1S/C16H21N3O2/c1-5-11(2)19(4)16-17-15(18-21-16)12(3)14(20)13-9-7-6-8-10-13/h6-12H,5H2,1-4H3
InChIKeyFQQLKANVKDLIMZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.29
Rot. Bonds6

About 2-[5-[butan-2-yl(methyl)amino]-1,2,4-oxadiazol-3-yl]-1-phenylpropan-1-one

2-[5-[butan-2-yl(methyl)amino]-1,2,4-oxadiazol-3-yl]-1-phenylpropan-1-one (PubChem CID 70557145) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[5-[butan-2-yl(methyl)amino]-1,2,4-oxadiazol-3-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[5-[butan-2-yl(methyl)amino]-1,2,4-oxadiazol-3-yl]-1-phenylpropan-1-one
PubChem CID70557145
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[5-[butan-2-yl(methyl)amino]-1,2,4-oxadiazol-3-yl]-1-phenylpropan-1-one
SMILESCCC(C)N(C)c1nc(C(C)C(=O)c2ccccc2)no1
InChIInChI=1S/C16H21N3O2/c1-5-11(2)19(4)16-17-15(18-21-16)12(3)14(20)13-9-7-6-8-10-13/h6-12H,5H2,1-4H3
InChIKeyFQQLKANVKDLIMZ-UHFFFAOYSA-N
XLogP3.29
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl(methyl)amino]-1-phenylpropan-1-one
CID 43794825
2-[methyl(pentan-3-yl)amino]-1-phenylpropan-1-one
CID 43796822
2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one
CID 116732656
2-fluoro-3-methyl-1-phenylpentan-1-one
CID 10965397
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
1-phenyl-2-[propan-2-yl(propyl)amino]propan-1-one
CID 43795382
2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one
CID 113460238
N-methyl-N-(1-oxo-1-phenylpropan-2-yl)benzamide
CID 11119051
(2R,3R)-2-hydroxy-3-methyl-1-phenylpentan-1-one
CID 129384215
1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate
CID 167862962
1-(4-ethylphenyl)-2-phenylpropan-1-one
CID 14686087
propyl N-methyl-N-(1-oxo-1-phenylpropan-2-yl)carbamate
CID 91747711

Frequently Asked Questions

What is the IUPAC name of 2-[5-[butan-2-yl(methyl)amino]-1,2,4-oxadiazol-3-yl]-1-phenylpropan-1-one?
The IUPAC name of 2-[5-[butan-2-yl(methyl)amino]-1,2,4-oxadiazol-3-yl]-1-phenylpropan-1-one (CID 70557145) is 2-[5-[butan-2-yl(methyl)amino]-1,2,4-oxadiazol-3-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 2-[5-[butan-2-yl(methyl)amino]-1,2,4-oxadiazol-3-yl]-1-phenylpropan-1-one?
The canonical SMILES for 2-[5-[butan-2-yl(methyl)amino]-1,2,4-oxadiazol-3-yl]-1-phenylpropan-1-one is CCC(C)N(C)c1nc(C(C)C(=O)c2ccccc2)no1.
What is the InChIKey of 2-[5-[butan-2-yl(methyl)amino]-1,2,4-oxadiazol-3-yl]-1-phenylpropan-1-one?
The InChIKey is FQQLKANVKDLIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-5-11(2)19(4)16-17-15(18-21-16)12(3)14(20)13-9-7-6-8-10-13/h6-12H,5H2,1-4H3.
What are the key properties of 2-[5-[butan-2-yl(methyl)amino]-1,2,4-oxadiazol-3-yl]-1-phenylpropan-1-one?
2-[5-[butan-2-yl(methyl)amino]-1,2,4-oxadiazol-3-yl]-1-phenylpropan-1-one has a molecular weight of 287.36 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[butan-2-yl(methyl)amino]-1,2,4-oxadiazol-3-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 70557145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).