2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone

C26H31N3O4 — CID 91888829

IUPAC2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCC(Cc3nc(-c4ccccc4)no3)CC2)cc1OCC
InChIInChI=1S/C26H31N3O4/c1-3-31-22-11-10-20(16-23(22)32-4-2)18-25(30)29-14-12-19(13-15-29)17-24-27-26(28-33-24)21-8-6-5-7-9-21/h5-11,16,19H,3-4,12-15,17-18H2,1-2H3
InChIKeyZPJXREUCWDAEBO-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.56
Rot. Bonds9

About 2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone

2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 91888829) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
PubChem CID91888829
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCC(Cc3nc(-c4ccccc4)no3)CC2)cc1OCC
InChIInChI=1S/C26H31N3O4/c1-3-31-22-11-10-20(16-23(22)32-4-2)18-25(30)29-14-12-19(13-15-29)17-24-27-26(28-33-24)21-8-6-5-7-9-21/h5-11,16,19H,3-4,12-15,17-18H2,1-2H3
InChIKeyZPJXREUCWDAEBO-UHFFFAOYSA-N
XLogP4.56
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 91927487
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 91888761
2-(4-methoxyphenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 91916671
2-phenyl-1-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 175667258
2-(4-methylphenyl)-1-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 91916726
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 91906458
(4R)-1-(3,4-dimethylphenyl)-4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 92898912
2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 90641908
2-(3,4-diethoxyphenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]ethanone
CID 46375629
2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone
CID 99757499
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39581689
2-(4-methoxyphenyl)-1-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 169284639

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone (CID 91888829) is 2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone is CCOc1ccc(CC(=O)N2CCC(Cc3nc(-c4ccccc4)no3)CC2)cc1OCC.
What is the InChIKey of 2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is ZPJXREUCWDAEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-3-31-22-11-10-20(16-23(22)32-4-2)18-25(30)29-14-12-19(13-15-29)17-24-27-26(28-33-24)21-8-6-5-7-9-21/h5-11,16,19H,3-4,12-15,17-18H2,1-2H3.
What are the key properties of 2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 449.55 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyphenyl)-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91888829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).