3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole

C21H25N3O2 — CID 145056901

IUPAC3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCCCCOc1ccc2cc(-c3noc(C4CCCN4C)n3)ccc2c1
InChIInChI=1S/C21H25N3O2/c1-3-4-12-25-18-10-9-15-13-17(8-7-16(15)14-18)20-22-21(26-23-20)19-6-5-11-24(19)2/h7-10,13-14,19H,3-6,11-12H2,1-2H3
InChIKeyUSJJFQSONCBWLA-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.84
Rot. Bonds6

About 3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole

3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 145056901) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID145056901
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCCCCOc1ccc2cc(-c3noc(C4CCCN4C)n3)ccc2c1
InChIInChI=1S/C21H25N3O2/c1-3-4-12-25-18-10-9-15-13-17(8-7-16(15)14-18)20-22-21(26-23-20)19-6-5-11-24(19)2/h7-10,13-14,19H,3-6,11-12H2,1-2H3
InChIKeyUSJJFQSONCBWLA-UHFFFAOYSA-N
XLogP4.84
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981370
trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 159219508
[(2S)-2-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
CID 131965191
(4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 7289199
(2S)-N'-hydroxy-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981528
[(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
CID 131965168
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 86802363
2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121256945
(2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 121266278
3-(3H-benzimidazol-5-yl)-5-(1-methylazepan-2-yl)-1,2,4-oxadiazole
CID 72847122
3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 166763547
5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole
CID 71060918

Frequently Asked Questions

What is the IUPAC name of 3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (CID 145056901) is 3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is CCCCOc1ccc2cc(-c3noc(C4CCCN4C)n3)ccc2c1.
What is the InChIKey of 3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is USJJFQSONCBWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-3-4-12-25-18-10-9-15-13-17(8-7-16(15)14-18)20-22-21(26-23-20)19-6-5-11-24(19)2/h7-10,13-14,19H,3-6,11-12H2,1-2H3.
What are the key properties of 3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 351.45 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 145056901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).