1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine

C22H30FN3O2S — CID 111824664

IUPAC1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C22H30FN3O2S/c1-4-5-12-24-22(25-14-18-8-6-17(2)7-9-18)26-15-20-13-21(23)11-10-19(20)16-29(3,27)28/h6-11,13H,4-5,12,14-16H2,1-3H3,(H2,24,25,26)
InChIKeyKQHFEGCMYMGPIG-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.71
Rot. Bonds9

About 1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine

1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine (PubChem CID 111824664) has the molecular formula C22H30FN3O2S and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine
PubChem CID111824664
Molecular FormulaC22H30FN3O2S
Molecular Weight419.57 g/mol
Exact Mass419.20
IUPAC Name1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C22H30FN3O2S/c1-4-5-12-24-22(25-14-18-8-6-17(2)7-9-18)26-15-20-13-21(23)11-10-19(20)16-29(3,27)28/h6-11,13H,4-5,12,14-16H2,1-3H3,(H2,24,25,26)
InChIKeyKQHFEGCMYMGPIG-UHFFFAOYSA-N
XLogP3.71
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)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-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111037904
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109444625
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445492
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine
CID 109445353
1-butyl-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111151208
1-[2-(4-butoxyphenyl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445172
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 109444523
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109445846
1-[2-(2,4-dimethylphenyl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109445071
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 109446253
1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446086

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine (CID 111824664) is 1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine is CCCCN/C(=N\Cc1ccc(C)cc1)NCc1cc(F)ccc1CS(C)(=O)=O.
What is the InChIKey of 1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine?
The InChIKey is KQHFEGCMYMGPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2S/c1-4-5-12-24-22(25-14-18-8-6-17(2)7-9-18)26-15-20-13-21(23)11-10-19(20)16-29(3,27)28/h6-11,13H,4-5,12,14-16H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine?
1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine has a molecular weight of 419.57 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111824664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).