5-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide

C13H16N4O2 — CID 102791111

IUPAC5-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide
SMILESCCNC(=O)c1noc(Cc2ccccc2CN)n1
InChIInChI=1S/C13H16N4O2/c1-2-15-13(18)12-16-11(19-17-12)7-9-5-3-4-6-10(9)8-14/h3-6H,2,7-8,14H2,1H3,(H,15,18)
InChIKeyLQLOKWIANNVIOW-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.87
Rot. Bonds5

About 5-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide

5-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide (PubChem CID 102791111) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 5-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide
PubChem CID102791111
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name5-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide
SMILESCCNC(=O)c1noc(Cc2ccccc2CN)n1
InChIInChI=1S/C13H16N4O2/c1-2-15-13(18)12-16-11(19-17-12)7-9-5-3-4-6-10(9)8-14/h3-6H,2,7-8,14H2,1H3,(H,15,18)
InChIKeyLQLOKWIANNVIOW-UHFFFAOYSA-N
XLogP0.87
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(2-aminoethyl)phenyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide
CID 102791190
5-[2-(aminomethyl)butyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide
CID 102791278
5-[2-(4-aminophenyl)ethyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide
CID 102791281
[2-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81318061
5-[(1-aminocyclopentyl)methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide
CID 102791146
5-(2,3-dihydro-1H-indol-3-ylmethyl)-N-ethyl-1,2,4-oxadiazole-3-carboxamide
CID 102791409
[2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81318498
5-[(1S)-1-amino-2-phenylethyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide
CID 102791120
N-ethyl-5-[(2-methylpropylamino)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 102791394
[2-[[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81317850
5-(2-amino-1-hydroxyethyl)-N-ethyl-1,2,4-oxadiazole-3-carboxamide
CID 102791226
N-ethyl-5-[[1-(methylamino)cyclohexyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 102791360

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide (CID 102791111) is 5-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide is CCNC(=O)c1noc(Cc2ccccc2CN)n1.
What is the InChIKey of 5-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is LQLOKWIANNVIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-15-13(18)12-16-11(19-17-12)7-9-5-3-4-6-10(9)8-14/h3-6H,2,7-8,14H2,1H3,(H,15,18).
What are the key properties of 5-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide?
5-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 260.30 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 102791111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).