5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole

C18H24N2O4 — CID 86786122

IUPAC5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(CC(C)c2nc(CC3CCCO3)no2)cc1OC
InChIInChI=1S/C18H24N2O4/c1-12(9-13-6-7-15(21-2)16(10-13)22-3)18-19-17(20-24-18)11-14-5-4-8-23-14/h6-7,10,12,14H,4-5,8-9,11H2,1-3H3
InChIKeyXLLJOVOTPUEZSF-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.15
Rot. Bonds7

About 5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole

5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole (PubChem CID 86786122) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
PubChem CID86786122
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(CC(C)c2nc(CC3CCCO3)no2)cc1OC
InChIInChI=1S/C18H24N2O4/c1-12(9-13-6-7-15(21-2)16(10-13)22-3)18-19-17(20-24-18)11-14-5-4-8-23-14/h6-7,10,12,14H,4-5,8-9,11H2,1-3H3
InChIKeyXLLJOVOTPUEZSF-UHFFFAOYSA-N
XLogP3.15
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

2-methoxy-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63744295
2,2-dimethyl-1-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43470381
N,4-dimethyl-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63347217
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 103822484
(1R)-1-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915241
N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163453
1-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]butan-2-amine
CID 60906681
1-[4-methoxy-3-(oxolan-2-ylmethoxy)phenyl]butan-2-amine
CID 60906922
2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561422
1,1,1-trifluoro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63744057
3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole
CID 166322863
N-[(3,4-dimethoxyphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 43403643

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole (CID 86786122) is 5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole is COc1ccc(CC(C)c2nc(CC3CCCO3)no2)cc1OC.
What is the InChIKey of 5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is XLLJOVOTPUEZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12(9-13-6-7-15(21-2)16(10-13)22-3)18-19-17(20-24-18)11-14-5-4-8-23-14/h6-7,10,12,14H,4-5,8-9,11H2,1-3H3.
What are the key properties of 5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole?
5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 332.40 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 86786122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).