[1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride

C19H28ClN3O3 — CID 120840012

IUPAC[1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride
SMILESCOc1ccc(Cc2noc(CC3(CN)CCCCC3)n2)cc1OC.Cl
InChIInChI=1S/C19H27N3O3.ClH/c1-23-15-7-6-14(10-16(15)24-2)11-17-21-18(25-22-17)12-19(13-20)8-4-3-5-9-19;/h6-7,10H,3-5,8-9,11-13,20H2,1-2H3;1H
InChIKeyAREITHTWXWGCGL-UHFFFAOYSA-N
MW381.90 g/mol
LogP3.55
Rot. Bonds7

About [1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride

[1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride (PubChem CID 120840012) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is [1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride
PubChem CID120840012
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Name[1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride
SMILESCOc1ccc(Cc2noc(CC3(CN)CCCCC3)n2)cc1OC.Cl
InChIInChI=1S/C19H27N3O3.ClH/c1-23-15-7-6-14(10-16(15)24-2)11-17-21-18(25-22-17)12-19(13-20)8-4-3-5-9-19;/h6-7,10H,3-5,8-9,11-13,20H2,1-2H3;1H
InChIKeyAREITHTWXWGCGL-UHFFFAOYSA-N
XLogP3.55
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride with MolForge

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Related Compounds

[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119948324
1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol
CID 75477955
[1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 81162265
3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 119948333
3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120840020
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 103822484
2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 62329655
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524077
[1-[[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride
CID 120893497
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 60863892
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 119948303
3-[(3,4-dimethoxyphenyl)methyl]-5-[(5,5-dimethylpiperidin-2-yl)methyl]-1,2,4-oxadiazole
CID 167910926

Frequently Asked Questions

What is the IUPAC name of [1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride?
The IUPAC name of [1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride (CID 120840012) is [1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride.
What is the SMILES notation for [1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride?
The canonical SMILES for [1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride is COc1ccc(Cc2noc(CC3(CN)CCCCC3)n2)cc1OC.Cl.
What is the InChIKey of [1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride?
The InChIKey is AREITHTWXWGCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3.ClH/c1-23-15-7-6-14(10-16(15)24-2)11-17-21-18(25-22-17)12-19(13-20)8-4-3-5-9-19;/h6-7,10H,3-5,8-9,11-13,20H2,1-2H3;1H.
What are the key properties of [1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride?
[1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride has a molecular weight of 381.90 g/mol, XLogP of 3.55, 7 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]cyclohexyl]methanamine;hydrochloride is sourced from PubChem (CID 120840012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).