2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine

C15H23F2N3O — CID 111228181

IUPAC2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine
SMILESCCCN/C(=N/Cc1cccc(OCC(F)F)c1)NCC
InChIInChI=1S/C15H23F2N3O/c1-3-8-19-15(18-4-2)20-10-12-6-5-7-13(9-12)21-11-14(16)17/h5-7,9,14H,3-4,8,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyDOSSOUFLSIBEHA-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.80
Rot. Bonds8

About 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine (PubChem CID 111228181) has the molecular formula C15H23F2N3O and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine.

Molecular Properties

Compound Name2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine
PubChem CID111228181
Molecular FormulaC15H23F2N3O
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine
SMILESCCCN/C(=N/Cc1cccc(OCC(F)F)c1)NCC
InChIInChI=1S/C15H23F2N3O/c1-3-8-19-15(18-4-2)20-10-12-6-5-7-13(9-12)21-11-14(16)17/h5-7,9,14H,3-4,8,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyDOSSOUFLSIBEHA-UHFFFAOYSA-N
XLogP2.80
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346058
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474490
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849869
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251362
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406834
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
3-[2-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669867
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700203
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345295
2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925664
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892506
4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873008

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine?
The IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine (CID 111228181) is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine.
What is the SMILES notation for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine?
The canonical SMILES for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine is CCCN/C(=N/Cc1cccc(OCC(F)F)c1)NCC.
What is the InChIKey of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine?
The InChIKey is DOSSOUFLSIBEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3O/c1-3-8-19-15(18-4-2)20-10-12-6-5-7-13(9-12)21-11-14(16)17/h5-7,9,14H,3-4,8,10-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine?
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine has a molecular weight of 299.37 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine is sourced from PubChem (CID 111228181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).