1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide

C15H27IN4O3S — CID 111665389

IUPAC1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(O)c1ccccc1)NCCNS(C)(=O)=O.I
InChIInChI=1S/C15H26N4O3S.HI/c1-3-16-15(18-11-12-19-23(2,21)22)17-10-9-14(20)13-7-5-4-6-8-13;/h4-8,14,19-20H,3,9-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyYGFNIPYQRBLVEB-UHFFFAOYSA-N
MW470.38 g/mol
LogP0.83
Rot. Bonds9

About 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide

1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide (PubChem CID 111665389) has the molecular formula C15H27IN4O3S and a molecular weight of 470.38 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
PubChem CID111665389
Molecular FormulaC15H27IN4O3S
Molecular Weight470.38 g/mol
Exact Mass470.08
IUPAC Name1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(O)c1ccccc1)NCCNS(C)(=O)=O.I
InChIInChI=1S/C15H26N4O3S.HI/c1-3-16-15(18-11-12-19-23(2,21)22)17-10-9-14(20)13-7-5-4-6-8-13;/h4-8,14,19-20H,3,9-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyYGFNIPYQRBLVEB-UHFFFAOYSA-N
XLogP0.83
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 50.83
H-Bond Donors ≤ 54
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111664909
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111356789
1-(3,3-diphenylpropyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 111233665
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111233604
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665241
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110979354
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-propylguanidine
CID 111665374
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 111233859
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948730
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 110977743
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677157
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide (CID 111665389) is 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide is CCN/C(=N\CCC(O)c1ccccc1)NCCNS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?
The InChIKey is YGFNIPYQRBLVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S.HI/c1-3-16-15(18-11-12-19-23(2,21)22)17-10-9-14(20)13-7-5-4-6-8-13;/h4-8,14,19-20H,3,9-12H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide has a molecular weight of 470.38 g/mol, XLogP of 0.83, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111665389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).