1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C18H33IN4O3S — CID 111710218

IUPAC1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C18H32N4O3S.HI/c1-7-20-17(22-13-16(25-6)18(2,3)4)21-12-14-8-10-15(11-9-14)26(23,24)19-5;/h8-11,16,19H,7,12-13H2,1-6H3,(H2,20,21,22);1H
InChIKeyNIYNFZXYXALDCW-UHFFFAOYSA-N
MW512.46 g/mol
LogP2.33
Rot. Bonds8

About 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111710218) has the molecular formula C18H33IN4O3S and a molecular weight of 512.46 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111710218
Molecular FormulaC18H33IN4O3S
Molecular Weight512.46 g/mol
Exact Mass512.13
IUPAC Name1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C18H32N4O3S.HI/c1-7-20-17(22-13-16(25-6)18(2,3)4)21-12-14-8-10-15(11-9-14)26(23,24)19-5;/h8-11,16,19H,7,12-13H2,1-6H3,(H2,20,21,22);1H
InChIKeyNIYNFZXYXALDCW-UHFFFAOYSA-N
XLogP2.33
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111890928
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111709945
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 109493181
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111002083
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032
1-[2-(azepan-1-yl)-3-methylbutyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111937365
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111709947
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982056
1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110978655
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111711156
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111710736
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111710964

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111710218) is 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NIYNFZXYXALDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3S.HI/c1-7-20-17(22-13-16(25-6)18(2,3)4)21-12-14-8-10-15(11-9-14)26(23,24)19-5;/h8-11,16,19H,7,12-13H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 512.46 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111710218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).