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

C14H21F2N3O3S — CID 111865492

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NCc1ccccc1OC(F)F
InChIInChI=1S/C14H21F2N3O3S/c1-17-14(18-8-5-9-23(2,20)21)19-10-11-6-3-4-7-12(11)22-13(15)16/h3-4,6-7,13H,5,8-10H2,1-2H3,(H2,17,18,19)
InChIKeyHAVXYYBOCHBKTE-UHFFFAOYSA-N
MW349.40 g/mol
LogP1.39
Rot. Bonds8

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

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 111865492) has the molecular formula C14H21F2N3O3S and a molecular weight of 349.40 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
PubChem CID111865492
Molecular FormulaC14H21F2N3O3S
Molecular Weight349.40 g/mol
Exact Mass349.13
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NCc1ccccc1OC(F)F
InChIInChI=1S/C14H21F2N3O3S/c1-17-14(18-8-5-9-23(2,20)21)19-10-11-6-3-4-7-12(11)22-13(15)16/h3-4,6-7,13H,5,8-10H2,1-2H3,(H2,17,18,19)
InChIKeyHAVXYYBOCHBKTE-UHFFFAOYSA-N
XLogP1.39
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847479
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111881030
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111865004
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
CID 111865982
1-[2-(diethylsulfamoyl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111998357
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
CID 111634976
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976476
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111865272
1-[2-(diethylsulfamoyl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111998356
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111864761
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111865714

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine (CID 111865492) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine is C/N=C(\NCCCS(C)(=O)=O)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is HAVXYYBOCHBKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O3S/c1-17-14(18-8-5-9-23(2,20)21)19-10-11-6-3-4-7-12(11)22-13(15)16/h3-4,6-7,13H,5,8-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 349.40 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111865492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).