1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide

C17H28F2IN3O3S — CID 111634976

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC(F)F)NCC(C)(C)CCS(C)(=O)=O.I
InChIInChI=1S/C17H27F2N3O3S.HI/c1-17(2,9-10-26(4,23)24)12-22-16(20-3)21-11-13-7-5-6-8-14(13)25-15(18)19;/h5-8,15H,9-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyABRXANDQAZNXLB-UHFFFAOYSA-N
MW519.40 g/mol
LogP3.03
Rot. Bonds9

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide

1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide (PubChem CID 111634976) has the molecular formula C17H28F2IN3O3S and a molecular weight of 519.40 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
PubChem CID111634976
Molecular FormulaC17H28F2IN3O3S
Molecular Weight519.40 g/mol
Exact Mass519.09
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC(F)F)NCC(C)(C)CCS(C)(=O)=O.I
InChIInChI=1S/C17H27F2N3O3S.HI/c1-17(2,9-10-26(4,23)24)12-22-16(20-3)21-11-13-7-5-6-8-14(13)25-15(18)19;/h5-8,15H,9-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyABRXANDQAZNXLB-UHFFFAOYSA-N
XLogP3.03
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 53.03
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111865492
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111634726
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
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-(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]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179773
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111865272
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111634731
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111635036

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide (CID 111634976) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccccc1OC(F)F)NCC(C)(C)CCS(C)(=O)=O.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide?
The InChIKey is ABRXANDQAZNXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O3S.HI/c1-17(2,9-10-26(4,23)24)12-22-16(20-3)21-11-13-7-5-6-8-14(13)25-15(18)19;/h5-8,15H,9-12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide has a molecular weight of 519.40 g/mol, XLogP of 3.03, 9 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]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111634976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).