1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)ethanamine

C17H23N3O3 — CID 86789830

IUPAC1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)ethanamine
SMILESCOc1cccc(-c2noc(C(C)NCC3CCCCO3)n2)c1
InChIInChI=1S/C17H23N3O3/c1-12(18-11-15-7-3-4-9-22-15)17-19-16(20-23-17)13-6-5-8-14(10-13)21-2/h5-6,8,10,12,15,18H,3-4,7,9,11H2,1-2H3
InChIKeyKIKXMMKXGSZYST-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.96
Rot. Bonds6

About 1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)ethanamine

1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)ethanamine (PubChem CID 86789830) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)ethanamine
PubChem CID86789830
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)ethanamine
SMILESCOc1cccc(-c2noc(C(C)NCC3CCCCO3)n2)c1
InChIInChI=1S/C17H23N3O3/c1-12(18-11-15-7-3-4-9-22-15)17-19-16(20-23-17)13-6-5-8-14(10-13)21-2/h5-6,8,10,12,15,18H,3-4,7,9,11H2,1-2H3
InChIKeyKIKXMMKXGSZYST-UHFFFAOYSA-N
XLogP2.96
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 119153455
1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 84600843
4-methoxy-N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]butan-2-amine
CID 119160163
N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 119138645
(2S,5R)-5-(aminomethyl)-N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]oxolane-2-carboxamide
CID 120796164
N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119342812
N-(oxan-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 43403760
3-amino-N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentane-1-carboxamide
CID 119817254
3-(3-methoxyphenyl)-5-[(1R)-1-phenoxyethyl]-1,2,4-oxadiazole
CID 7356906
(2R)-2-amino-N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide;hydrochloride
CID 119342829
N-cycloheptyl-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 46342228
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483329

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)ethanamine?
The IUPAC name of 1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)ethanamine (CID 86789830) is 1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)ethanamine?
The canonical SMILES for 1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)ethanamine is COc1cccc(-c2noc(C(C)NCC3CCCCO3)n2)c1.
What is the InChIKey of 1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)ethanamine?
The InChIKey is KIKXMMKXGSZYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12(18-11-15-7-3-4-9-22-15)17-19-16(20-23-17)13-6-5-8-14(10-13)21-2/h5-6,8,10,12,15,18H,3-4,7,9,11H2,1-2H3.
What are the key properties of 1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)ethanamine?
1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)ethanamine has a molecular weight of 317.39 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-2-ylmethyl)ethanamine is sourced from PubChem (CID 86789830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).