1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol

C17H22N2O4 — CID 75477955

IUPAC1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol
SMILESCOc1ccc(Cc2noc(CC3(O)CCCC3)n2)cc1OC
InChIInChI=1S/C17H22N2O4/c1-21-13-6-5-12(9-14(13)22-2)10-15-18-16(23-19-15)11-17(20)7-3-4-8-17/h5-6,9,20H,3-4,7-8,10-11H2,1-2H3
InChIKeyYHNBZQXMDUGUKQ-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.53
Rot. Bonds6

About 1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol

1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol (PubChem CID 75477955) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol
PubChem CID75477955
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol
SMILESCOc1ccc(Cc2noc(CC3(O)CCCC3)n2)cc1OC
InChIInChI=1S/C17H22N2O4/c1-21-13-6-5-12(9-14(13)22-2)10-15-18-16(23-19-15)11-17(20)7-3-4-8-17/h5-6,9,20H,3-4,7-8,10-11H2,1-2H3
InChIKeyYHNBZQXMDUGUKQ-UHFFFAOYSA-N
XLogP2.53
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride
CID 120840012
[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119948324
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524077
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 60863892
2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 62329655
3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 119948333
3-[(3,4-dimethoxyphenyl)methyl]-5-[(5,5-dimethylpiperidin-2-yl)methyl]-1,2,4-oxadiazole
CID 167910926
3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine
CID 55096339
3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120840020
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 119948303
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 103822484
4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one
CID 167803128

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol?
The IUPAC name of 1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol (CID 75477955) is 1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol is COc1ccc(Cc2noc(CC3(O)CCCC3)n2)cc1OC.
What is the InChIKey of 1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol?
The InChIKey is YHNBZQXMDUGUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-21-13-6-5-12(9-14(13)22-2)10-15-18-16(23-19-15)11-17(20)7-3-4-8-17/h5-6,9,20H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol?
1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol has a molecular weight of 318.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol is sourced from PubChem (CID 75477955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).