2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

C16H25F2N3O4S — CID 111671354

IUPAC2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCCOCCS(C)(=O)=O
InChIInChI=1S/C16H25F2N3O4S/c1-3-19-16(20-8-9-24-10-11-26(2,22)23)21-12-13-6-4-5-7-14(13)25-15(17)18/h4-7,15H,3,8-12H2,1-2H3,(H2,19,20,21)
InChIKeyCWRCKNOBTDOGNT-UHFFFAOYSA-N
MW393.46 g/mol
LogP1.40
Rot. Bonds11

About 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (PubChem CID 111671354) has the molecular formula C16H25F2N3O4S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
PubChem CID111671354
Molecular FormulaC16H25F2N3O4S
Molecular Weight393.46 g/mol
Exact Mass393.15
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCCOCCS(C)(=O)=O
InChIInChI=1S/C16H25F2N3O4S/c1-3-19-16(20-8-9-24-10-11-26(2,22)23)21-12-13-6-4-5-7-14(13)25-15(17)18/h4-7,15H,3,8-12H2,1-2H3,(H2,19,20,21)
InChIKeyCWRCKNOBTDOGNT-UHFFFAOYSA-N
XLogP1.40
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.40
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-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111512679
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983178
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111865091
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111671372
1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 111866136
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 111865384
tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111865349
N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383122
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513279
2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111866296
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111511612
2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111866295

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (CID 111671354) is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is CCN/C(=N\Cc1ccccc1OC(F)F)NCCOCCS(C)(=O)=O.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The InChIKey is CWRCKNOBTDOGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3O4S/c1-3-19-16(20-8-9-24-10-11-26(2,22)23)21-12-13-6-4-5-7-14(13)25-15(17)18/h4-7,15H,3,8-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine has a molecular weight of 393.46 g/mol, XLogP of 1.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is sourced from PubChem (CID 111671354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).