3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole

C21H23N3O2 — CID 120839426

IUPAC3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
SMILESc1ccc(OCc2ccc(-c3noc(CCC4CCNC4)n3)cc2)cc1
InChIInChI=1S/C21H23N3O2/c1-2-4-19(5-3-1)25-15-17-6-9-18(10-7-17)21-23-20(26-24-21)11-8-16-12-13-22-14-16/h1-7,9-10,16,22H,8,11-15H2
InChIKeyLLOFYJPBYZBSHL-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.86
Rot. Bonds7

About 3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole

3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole (PubChem CID 120839426) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
PubChem CID120839426
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
SMILESc1ccc(OCc2ccc(-c3noc(CCC4CCNC4)n3)cc2)cc1
InChIInChI=1S/C21H23N3O2/c1-2-4-19(5-3-1)25-15-17-6-9-18(10-7-17)21-23-20(26-24-21)11-8-16-12-13-22-14-16/h1-7,9-10,16,22H,8,11-15H2
InChIKeyLLOFYJPBYZBSHL-UHFFFAOYSA-N
XLogP3.86
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-phenylmethoxyphenyl)-5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole
CID 120839849
3-(4-ethylphenyl)-5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole
CID 62216212
5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120840531
3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
CID 104880995
3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120839834
3-(3-ethyl-2-pyridinyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
CID 82737296
[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008072
3-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 71261689
3-(1H-imidazol-2-yl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole;hydrochloride
CID 137076823
3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 107921225
5-[(2S,4S)-2-methylpiperidin-4-yl]-3-[4-(phenoxymethyl)phenyl]-1,2,4-oxadiazole
CID 120839428
[4-[5-(2-cyclopropylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 66989058

Frequently Asked Questions

What is the IUPAC name of 3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole (CID 120839426) is 3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole is c1ccc(OCc2ccc(-c3noc(CCC4CCNC4)n3)cc2)cc1.
What is the InChIKey of 3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole?
The InChIKey is LLOFYJPBYZBSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-2-4-19(5-3-1)25-15-17-6-9-18(10-7-17)21-23-20(26-24-21)11-8-16-12-13-22-14-16/h1-7,9-10,16,22H,8,11-15H2.
What are the key properties of 3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole?
3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole has a molecular weight of 349.43 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 120839426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).