1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine

C20H26FN3O3S — CID 111678226

IUPAC1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C20H26FN3O3S/c1-15(27-19-10-8-18(21)9-11-19)12-23-20(22-2)24-13-16-4-6-17(7-5-16)14-28(3,25)26/h4-11,15H,12-14H2,1-3H3,(H2,22,23,24)
InChIKeyMANQXEQDSKAVIB-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.50
Rot. Bonds8

About 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine (PubChem CID 111678226) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
PubChem CID111678226
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C20H26FN3O3S/c1-15(27-19-10-8-18(21)9-11-19)12-23-20(22-2)24-13-16-4-6-17(7-5-16)14-28(3,25)26/h4-11,15H,12-14H2,1-3H3,(H2,22,23,24)
InChIKeyMANQXEQDSKAVIB-UHFFFAOYSA-N
XLogP2.50
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.50
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'}

Analyze 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]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

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111680477
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 109445937
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678115
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111678430
1-[4-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111678808
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-[2-(4-chlorophenoxy)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445368
1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111678050
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230352
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111678705
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111677695
2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111677762

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine (CID 111678226) is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The InChIKey is MANQXEQDSKAVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-15(27-19-10-8-18(21)9-11-19)12-23-20(22-2)24-13-16-4-6-17(7-5-16)14-28(3,25)26/h4-11,15H,12-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine has a molecular weight of 407.51 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111678226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).