1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

C20H28N4O3S — CID 109417498

IUPAC1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H28N4O3S/c1-3-22-19(24-15-20(2,25)17-7-5-4-6-8-17)23-14-13-16-9-11-18(12-10-16)28(21,26)27/h4-12,25H,3,13-15H2,1-2H3,(H2,21,26,27)(H2,22,23,24)
InChIKeyZRIIBBZNZFOSFZ-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.34
Rot. Bonds8

About 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 109417498) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID109417498
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H28N4O3S/c1-3-22-19(24-15-20(2,25)17-7-5-4-6-8-17)23-14-13-16-9-11-18(12-10-16)28(21,26)27/h4-12,25H,3,13-15H2,1-2H3,(H2,21,26,27)(H2,22,23,24)
InChIKeyZRIIBBZNZFOSFZ-UHFFFAOYSA-N
XLogP1.34
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614422
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111654976
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111948233
2-(cyclopropylmethyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868408
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine
CID 109418578
1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111129152
1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418532
1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111557110
N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 109417678
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111694425

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 109417498) is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is CCN/C(=N\CC(C)(O)c1ccccc1)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is ZRIIBBZNZFOSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-3-22-19(24-15-20(2,25)17-7-5-4-6-8-17)23-14-13-16-9-11-18(12-10-16)28(21,26)27/h4-12,25H,3,13-15H2,1-2H3,(H2,21,26,27)(H2,22,23,24).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 404.54 g/mol, XLogP of 1.34, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 109417498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).