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

C18H25F2N5O2 — CID 111516021

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nc(C(C)OCC)no1)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C18H25F2N5O2/c1-5-21-18(23-11(3)13-7-8-14(19)15(20)9-13)22-10-16-24-17(25-27-16)12(4)26-6-2/h7-9,11-12H,5-6,10H2,1-4H3,(H2,21,22,23)
InChIKeyHLYRCJLSORGXHH-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.26
Rot. Bonds8

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

1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine (PubChem CID 111516021) has the molecular formula C18H25F2N5O2 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
PubChem CID111516021
Molecular FormulaC18H25F2N5O2
Molecular Weight381.43 g/mol
Exact Mass381.20
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nc(C(C)OCC)no1)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C18H25F2N5O2/c1-5-21-18(23-11(3)13-7-8-14(19)15(20)9-13)22-10-16-24-17(25-27-16)12(4)26-6-2/h7-9,11-12H,5-6,10H2,1-4H3,(H2,21,22,23)
InChIKeyHLYRCJLSORGXHH-UHFFFAOYSA-N
XLogP3.26
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.26
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'}

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Related Compounds

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
2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111495030
2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109416836
1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 84585673
1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine
CID 111515943
1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 75512847
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111310404
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111297563
2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111518023
1-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine
CID 97220760
1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111517235
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111791942

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine (CID 111516021) is 1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1nc(C(C)OCC)no1)NC(C)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine?
The InChIKey is HLYRCJLSORGXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5O2/c1-5-21-18(23-11(3)13-7-8-14(19)15(20)9-13)22-10-16-24-17(25-27-16)12(4)26-6-2/h7-9,11-12H,5-6,10H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine?
1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine has a molecular weight of 381.43 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111516021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).