4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one

C20H27N3O4 — CID 121308085

IUPAC4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one
SMILESCCOc1cc(-c2noc(CCCC(=O)N3CCCCC3)n2)ccc1CO
InChIInChI=1S/C20H27N3O4/c1-2-26-17-13-15(9-10-16(17)14-24)20-21-18(27-22-20)7-6-8-19(25)23-11-4-3-5-12-23/h9-10,13,24H,2-8,11-12,14H2,1H3
InChIKeyWHVVZDQQJADQJJ-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.96
Rot. Bonds8

About 4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one

4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one (PubChem CID 121308085) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one
PubChem CID121308085
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one
SMILESCCOc1cc(-c2noc(CCCC(=O)N3CCCCC3)n2)ccc1CO
InChIInChI=1S/C20H27N3O4/c1-2-26-17-13-15(9-10-16(17)14-24)20-21-18(27-22-20)7-6-8-19(25)23-11-4-3-5-12-23/h9-10,13,24H,2-8,11-12,14H2,1H3
InChIKeyWHVVZDQQJADQJJ-UHFFFAOYSA-N
XLogP2.96
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 2992728
4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 2985031
1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone
CID 60585567
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570462
1-piperidin-1-yl-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 3809016
4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55652220
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
3-[3-(1H-indol-6-yl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 71701015
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 146120983
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 31116300
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800
(3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 125118228

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one (CID 121308085) is 4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one is CCOc1cc(-c2noc(CCCC(=O)N3CCCCC3)n2)ccc1CO.
What is the InChIKey of 4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one?
The InChIKey is WHVVZDQQJADQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-2-26-17-13-15(9-10-16(17)14-24)20-21-18(27-22-20)7-6-8-19(25)23-11-4-3-5-12-23/h9-10,13,24H,2-8,11-12,14H2,1H3.
What are the key properties of 4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one?
4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one has a molecular weight of 373.45 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 121308085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).