3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride

C20H22ClN3O2 — CID 120839834

IUPAC3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1ccc(COc2ccccc2-c2noc(CC3CCNC3)n2)cc1
InChIInChI=1S/C20H21N3O2.ClH/c1-2-6-15(7-3-1)14-24-18-9-5-4-8-17(18)20-22-19(25-23-20)12-16-10-11-21-13-16;/h1-9,16,21H,10-14H2;1H
InChIKeyHORWDDCMUCIIHD-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.89
Rot. Bonds6

About 3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride

3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120839834) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120839834
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1ccc(COc2ccccc2-c2noc(CC3CCNC3)n2)cc1
InChIInChI=1S/C20H21N3O2.ClH/c1-2-6-15(7-3-1)14-24-18-9-5-4-8-17(18)20-22-19(25-23-20)12-16-10-11-21-13-16;/h1-9,16,21H,10-14H2;1H
InChIKeyHORWDDCMUCIIHD-UHFFFAOYSA-N
XLogP3.89
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.89
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-(2-ethoxyphenyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 75539076
3-(2-methylphenyl)-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 94540047
3-(2-chlorophenyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 79608442
3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
CID 120839426
3-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 71261689
5-(5-azaspiro[2.4]heptan-2-yl)-3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120839818
3-pyridin-3-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120836941
5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 167757820
5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride
CID 120835096
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120838758
4-[(2-phenylmethoxyphenoxy)methyl]piperidine;hydrochloride
CID 164512463

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride (CID 120839834) is 3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride is Cl.c1ccc(COc2ccccc2-c2noc(CC3CCNC3)n2)cc1.
What is the InChIKey of 3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is HORWDDCMUCIIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.ClH/c1-2-6-15(7-3-1)14-24-18-9-5-4-8-17(18)20-22-19(25-23-20)12-16-10-11-21-13-16;/h1-9,16,21H,10-14H2;1H.
What are the key properties of 3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 371.87 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylmethoxyphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120839834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).