2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine

C13H23N5O2 — CID 111495030

IUPAC2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1nc(C(C)OCC)no1)NCC
InChIInChI=1S/C13H23N5O2/c1-5-8-15-13(14-6-2)16-9-11-17-12(18-20-11)10(4)19-7-3/h5,10H,1,6-9H2,2-4H3,(H2,14,15,16)
InChIKeyWXXZBOXCQMROAD-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.41
Rot. Bonds8

About 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine

2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine (PubChem CID 111495030) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine
PubChem CID111495030
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1nc(C(C)OCC)no1)NCC
InChIInChI=1S/C13H23N5O2/c1-5-8-15-13(14-6-2)16-9-11-17-12(18-20-11)10(4)19-7-3/h5,10H,1,6-9H2,2-4H3,(H2,14,15,16)
InChIKeyWXXZBOXCQMROAD-UHFFFAOYSA-N
XLogP1.41
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109416836
1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
CID 111516021
2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111518023
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111612120
2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine
CID 111518057
N'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441814
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine
CID 136926183
1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555386
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111511704
1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111517235
1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111492117
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 64534643

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine?
The IUPAC name of 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine (CID 111495030) is 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine?
The canonical SMILES for 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine is C=CCN/C(=N/Cc1nc(C(C)OCC)no1)NCC.
What is the InChIKey of 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine?
The InChIKey is WXXZBOXCQMROAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-5-8-15-13(14-6-2)16-9-11-17-12(18-20-11)10(4)19-7-3/h5,10H,1,6-9H2,2-4H3,(H2,14,15,16).
What are the key properties of 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine?
2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine has a molecular weight of 281.36 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine is sourced from PubChem (CID 111495030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).