2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine

C17H27F2N3O2S — CID 111611300

IUPAC2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCC(C)(C)SC
InChIInChI=1S/C17H27F2N3O2S/c1-6-20-16(22-11-17(2,3)25-5)21-10-12-7-8-13(23-4)14(9-12)24-15(18)19/h7-9,15H,6,10-11H2,1-5H3,(H2,20,21,22)
InChIKeyVCTWSIADNPSNKK-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.49
Rot. Bonds9

About 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (PubChem CID 111611300) has the molecular formula C17H27F2N3O2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
PubChem CID111611300
Molecular FormulaC17H27F2N3O2S
Molecular Weight375.49 g/mol
Exact Mass375.18
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCC(C)(C)SC
InChIInChI=1S/C17H27F2N3O2S/c1-6-20-16(22-11-17(2,3)25-5)21-10-12-7-8-13(23-4)14(9-12)24-15(18)19/h7-9,15H,6,10-11H2,1-5H3,(H2,20,21,22)
InChIKeyVCTWSIADNPSNKK-UHFFFAOYSA-N
XLogP3.49
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474294
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181453
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 110952324
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110952323
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,3-diethylguanidine
CID 110928049
tert-butyl N-[3-[[N'-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887440
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236003
1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 111239667
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963271
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265614
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715484
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395654

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (CID 111611300) is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is CCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCC(C)(C)SC.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The InChIKey is VCTWSIADNPSNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O2S/c1-6-20-16(22-11-17(2,3)25-5)21-10-12-7-8-13(23-4)14(9-12)24-15(18)19/h7-9,15H,6,10-11H2,1-5H3,(H2,20,21,22).
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine has a molecular weight of 375.49 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111611300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).