1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

C17H23F2N5O2 — CID 111981653

IUPAC1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(F)cc1F)NCCc1nc(C(C)C)no1
InChIInChI=1S/C17H23F2N5O2/c1-11(2)16-23-15(26-24-16)6-7-21-17(20-3)22-8-9-25-14-5-4-12(18)10-13(14)19/h4-5,10-11H,6-9H2,1-3H3,(H2,20,21,22)
InChIKeyDPHCSFIYHLBDMM-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.26
Rot. Bonds8

About 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111981653) has the molecular formula C17H23F2N5O2 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111981653
Molecular FormulaC17H23F2N5O2
Molecular Weight367.40 g/mol
Exact Mass367.18
IUPAC Name1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(F)cc1F)NCCc1nc(C(C)C)no1
InChIInChI=1S/C17H23F2N5O2/c1-11(2)16-23-15(26-24-16)6-7-21-17(20-3)22-8-9-25-14-5-4-12(18)10-13(14)19/h4-5,10-11H,6-9H2,1-3H3,(H2,20,21,22)
InChIKeyDPHCSFIYHLBDMM-UHFFFAOYSA-N
XLogP2.26
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554184
1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111981792
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554173
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine
CID 111782778
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111230954
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554260
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111230955
1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111111951
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554330
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111554088
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111213067
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111554343

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111981653) is 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is C/N=C(/NCCOc1ccc(F)cc1F)NCCc1nc(C(C)C)no1.
What is the InChIKey of 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is DPHCSFIYHLBDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5O2/c1-11(2)16-23-15(26-24-16)6-7-21-17(20-3)22-8-9-25-14-5-4-12(18)10-13(14)19/h4-5,10-11H,6-9H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 367.40 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111981653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).