1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide

C23H35IN4O2S — CID 111694293

IUPAC1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCC(CC)(CC)c1ccccc1.I
InChIInChI=1S/C23H34N4O2S.HI/c1-5-23(6-2,20-14-9-8-10-15-20)18-26-22(24-7-3)25-17-19-13-11-12-16-21(19)27-30(4,28)29;/h8-16,27H,5-7,17-18H2,1-4H3,(H2,24,25,26);1H
InChIKeyQDEFRUYJOIVVKG-UHFFFAOYSA-N
MW558.53 g/mol
LogP4.49
Rot. Bonds10

About 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111694293) has the molecular formula C23H35IN4O2S and a molecular weight of 558.53 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
PubChem CID111694293
Molecular FormulaC23H35IN4O2S
Molecular Weight558.53 g/mol
Exact Mass558.15
IUPAC Name1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCC(CC)(CC)c1ccccc1.I
InChIInChI=1S/C23H34N4O2S.HI/c1-5-23(6-2,20-14-9-8-10-15-20)18-26-22(24-7-3)25-17-19-13-11-12-16-21(19)27-30(4,28)29;/h8-16,27H,5-7,17-18H2,1-4H3,(H2,24,25,26);1H
InChIKeyQDEFRUYJOIVVKG-UHFFFAOYSA-N
XLogP4.49
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.53
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111635509
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111248521
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111199894
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111266568
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339502
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111010781
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212854
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326688
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014330
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111280450
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590728
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685291

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide (CID 111694293) is 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCC(CC)(CC)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is QDEFRUYJOIVVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S.HI/c1-5-23(6-2,20-14-9-8-10-15-20)18-26-22(24-7-3)25-17-19-13-11-12-16-21(19)27-30(4,28)29;/h8-16,27H,5-7,17-18H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 558.53 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111694293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).