2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone

C18H23N3O3 — CID 136534988

IUPAC2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
SMILESCOc1ccc(C)cc1CC(=O)N1CCCCCC1c1ncon1
InChIInChI=1S/C18H23N3O3/c1-13-7-8-16(23-2)14(10-13)11-17(22)21-9-5-3-4-6-15(21)18-19-12-24-20-18/h7-8,10,12,15H,3-6,9,11H2,1-2H3
InChIKeyZBVJVTZACOKUAU-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.07
Rot. Bonds4

About 2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone

2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone (PubChem CID 136534988) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
PubChem CID136534988
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
SMILESCOc1ccc(C)cc1CC(=O)N1CCCCCC1c1ncon1
InChIInChI=1S/C18H23N3O3/c1-13-7-8-16(23-2)14(10-13)11-17(22)21-9-5-3-4-6-15(21)18-19-12-24-20-18/h7-8,10,12,15H,3-6,9,11H2,1-2H3
InChIKeyZBVJVTZACOKUAU-UHFFFAOYSA-N
XLogP3.07
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]propan-1-one
CID 166211162
(3-cyclopropyl-4-methoxyphenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 125139175
2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 99782210
1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-(3-propoxyphenyl)ethanone
CID 126770521
(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137099
2-(2-methoxy-5-methylphenyl)-1-piperidin-1-ylethanone
CID 60667529
[(1R,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 124888579
2-(1-methylcyclohexyl)-1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone
CID 127649525
3-cyclopropyl-3-methyl-1-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]butan-1-one
CID 129344872
N,N-dimethyl-2-(1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 91650313
2-(2-methoxy-5-methylphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95736155
[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 124890168

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
The IUPAC name of 2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone (CID 136534988) is 2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone is COc1ccc(C)cc1CC(=O)N1CCCCCC1c1ncon1.
What is the InChIKey of 2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
The InChIKey is ZBVJVTZACOKUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13-7-8-16(23-2)14(10-13)11-17(22)21-9-5-3-4-6-15(21)18-19-12-24-20-18/h7-8,10,12,15H,3-6,9,11H2,1-2H3.
What are the key properties of 2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone has a molecular weight of 329.40 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone is sourced from PubChem (CID 136534988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).