2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine

C15H21N3O3 — CID 62329655

IUPAC2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
SMILESCCNCCc1nc(Cc2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C15H21N3O3/c1-4-16-8-7-15-17-14(18-21-15)10-11-5-6-12(19-2)13(9-11)20-3/h5-6,9,16H,4,7-8,10H2,1-3H3
InChIKeyFNCLPNZSVZNIFL-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.83
Rot. Bonds8

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

2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine (PubChem CID 62329655) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
PubChem CID62329655
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
SMILESCCNCCc1nc(Cc2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C15H21N3O3/c1-4-16-8-7-15-17-14(18-21-15)10-11-5-6-12(19-2)13(9-11)20-3/h5-6,9,16H,4,7-8,10H2,1-3H3
InChIKeyFNCLPNZSVZNIFL-UHFFFAOYSA-N
XLogP1.83
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524077
[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]propanoic acid
CID 60863892
3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine
CID 55096339
ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 63357944
1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol
CID 75477955
N-[2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 62900939
3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 119948333
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915242
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 103822484
[1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride
CID 120840012
3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120840020

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The IUPAC name of 2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine (CID 62329655) is 2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The canonical SMILES for 2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine is CCNCCc1nc(Cc2ccc(OC)c(OC)c2)no1.
What is the InChIKey of 2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The InChIKey is FNCLPNZSVZNIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-4-16-8-7-15-17-14(18-21-15)10-11-5-6-12(19-2)13(9-11)20-3/h5-6,9,16H,4,7-8,10H2,1-3H3.
What are the key properties of 2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine has a molecular weight of 291.35 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine is sourced from PubChem (CID 62329655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).