1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

C22H32N4O4S — CID 109494061

IUPAC1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCC(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C22H32N4O4S/c1-5-24-22(25-14-17-6-12-20(13-7-17)31(28,29)23-4)26-15-21(27)18-8-10-19(11-9-18)30-16(2)3/h6-13,16,21,23,27H,5,14-15H2,1-4H3,(H2,24,25,26)
InChIKeyGQHIRPCKZSXXNN-UHFFFAOYSA-N
MW448.59 g/mol
LogP2.17
Rot. Bonds10

About 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 109494061) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID109494061
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCC(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C22H32N4O4S/c1-5-24-22(25-14-17-6-12-20(13-7-17)31(28,29)23-4)26-15-21(27)18-8-10-19(11-9-18)30-16(2)3/h6-13,16,21,23,27H,5,14-15H2,1-4H3,(H2,24,25,26)
InChIKeyGQHIRPCKZSXXNN-UHFFFAOYSA-N
XLogP2.17
TPSA112.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109494134
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 109493181
1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 109491099
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109493611
1-ethyl-3-(2-ethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111890928
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111681217
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111701903
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111701902
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493385
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111002083
1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494302
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111659320

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 109494061) is 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCC(O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is GQHIRPCKZSXXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-5-24-22(25-14-17-6-12-20(13-7-17)31(28,29)23-4)26-15-21(27)18-8-10-19(11-9-18)30-16(2)3/h6-13,16,21,23,27H,5,14-15H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 448.59 g/mol, XLogP of 2.17, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109494061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).