4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane

C15H21N3O2 — CID 144545200

IUPAC4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane
SMILESCC.CC(=O)CCc1nc(-c2ccc(C)c(N)c2)no1
InChIInChI=1S/C13H15N3O2.C2H6/c1-8-3-5-10(7-11(8)14)13-15-12(18-16-13)6-4-9(2)17;1-2/h3,5,7H,4,6,14H2,1-2H3;1-2H3
InChIKeyXLJNFCKKUOLVPI-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.18
Rot. Bonds4

About 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane

4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane (PubChem CID 144545200) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane.

Molecular Properties

Compound Name4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane
PubChem CID144545200
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane
SMILESCC.CC(=O)CCc1nc(-c2ccc(C)c(N)c2)no1
InChIInChI=1S/C13H15N3O2.C2H6/c1-8-3-5-10(7-11(8)14)13-15-12(18-16-13)6-4-9(2)17;1-2/h3,5,7H,4,6,14H2,1-2H3;1-2H3
InChIKeyXLJNFCKKUOLVPI-UHFFFAOYSA-N
XLogP3.18
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015505
4-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 113337370
ethane;5-[5-(2-methoxyethoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 144545178
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 107915745
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155
ethane;2-methyl-5-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]aniline
CID 144545214
N-(3-aminopropyl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119406192
4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;bis(tert-butyl formate);tert-butyl N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;tert-butyl N-[2-methyl-5-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;2-methyl-5-[5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]aniline
CID 161461552
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 58335940
N-(3-aminopropyl)-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 119408374
7-methyl-N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71286120
N-(4-acetylphenyl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 60547348

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane?
The IUPAC name of 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane (CID 144545200) is 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane.
What is the SMILES notation for 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane?
The canonical SMILES for 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane is CC.CC(=O)CCc1nc(-c2ccc(C)c(N)c2)no1.
What is the InChIKey of 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane?
The InChIKey is XLJNFCKKUOLVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.C2H6/c1-8-3-5-10(7-11(8)14)13-15-12(18-16-13)6-4-9(2)17;1-2/h3,5,7H,4,6,14H2,1-2H3;1-2H3.
What are the key properties of 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane?
4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane has a molecular weight of 275.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane is sourced from PubChem (CID 144545200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).