1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine

C19H26N4O3S — CID 111006003

IUPAC1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCOc1ccccc1
InChIInChI=1S/C19H26N4O3S/c1-3-21-19(22-13-14-26-17-7-5-4-6-8-17)23-15-16-9-11-18(12-10-16)27(24,25)20-2/h4-12,20H,3,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyFBWWMXSQWATDKB-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.73
Rot. Bonds9

About 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine

1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine (PubChem CID 111006003) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
PubChem CID111006003
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCOc1ccccc1
InChIInChI=1S/C19H26N4O3S/c1-3-21-19(22-13-14-26-17-7-5-4-6-8-17)23-15-16-9-11-18(12-10-16)27(24,25)20-2/h4-12,20H,3,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyFBWWMXSQWATDKB-UHFFFAOYSA-N
XLogP1.73
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.73
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111006219
1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110978655
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111276481
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418459
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine
CID 111417587
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229221
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004774
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111004833
2-benzyl-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]guanidine
CID 110952614
1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111006039
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005626

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine (CID 111006003) is 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCOc1ccccc1.
What is the InChIKey of 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine?
The InChIKey is FBWWMXSQWATDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-3-21-19(22-13-14-26-17-7-5-4-6-8-17)23-15-16-9-11-18(12-10-16)27(24,25)20-2/h4-12,20H,3,13-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine?
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine has a molecular weight of 390.51 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111006003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).