1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C23H30FN3O2S — CID 111613729

IUPAC1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCC1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H30FN3O2S/c1-3-25-22(26-16-13-18-5-11-21(12-6-18)30(2,28)29)27-17-23(14-4-15-23)19-7-9-20(24)10-8-19/h5-12H,3-4,13-17H2,1-2H3,(H2,25,26,27)
InChIKeyMPGRCEVWXLBVNG-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.45
Rot. Bonds8

About 1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111613729) has the molecular formula C23H30FN3O2S and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111613729
Molecular FormulaC23H30FN3O2S
Molecular Weight431.58 g/mol
Exact Mass431.20
IUPAC Name1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCC1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H30FN3O2S/c1-3-25-22(26-16-13-18-5-11-21(12-6-18)30(2,28)29)27-17-23(14-4-15-23)19-7-9-20(24)10-8-19/h5-12H,3-4,13-17H2,1-2H3,(H2,25,26,27)
InChIKeyMPGRCEVWXLBVNG-UHFFFAOYSA-N
XLogP3.45
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111230819
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111639456
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614566
2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111613447
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111213029
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111151250
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229954
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111854742
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111614851
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111191404

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111613729) is 1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is CCN/C(=N\CC1(c2ccc(F)cc2)CCC1)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is MPGRCEVWXLBVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2S/c1-3-25-22(26-16-13-18-5-11-21(12-6-18)30(2,28)29)27-17-23(14-4-15-23)19-7-9-20(24)10-8-19/h5-12H,3-4,13-17H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 431.58 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111613729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).