1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

C15H25IN4O2S — CID 111961390

IUPAC1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(S(N)(=O)=O)cc1)NC1CC1C.I
InChIInChI=1S/C15H24N4O2S.HI/c1-3-17-15(19-14-10-11(14)2)18-9-8-12-4-6-13(7-5-12)22(16,20)21;/h4-7,11,14H,3,8-10H2,1-2H3,(H2,16,20,21)(H2,17,18,19);1H
InChIKeyLGGIOWFZRUYXGJ-UHFFFAOYSA-N
MW452.36 g/mol
LogP1.46
Rot. Bonds6

About 1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111961390) has the molecular formula C15H25IN4O2S and a molecular weight of 452.36 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111961390
Molecular FormulaC15H25IN4O2S
Molecular Weight452.36 g/mol
Exact Mass452.07
IUPAC Name1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(S(N)(=O)=O)cc1)NC1CC1C.I
InChIInChI=1S/C15H24N4O2S.HI/c1-3-17-15(19-14-10-11(14)2)18-9-8-12-4-6-13(7-5-12)22(16,20)21;/h4-7,11,14H,3,8-10H2,1-2H3,(H2,16,20,21)(H2,17,18,19);1H
InChIKeyLGGIOWFZRUYXGJ-UHFFFAOYSA-N
XLogP1.46
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 51.46
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-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111962290
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614790
1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111129152
1-ethyl-3-(2-methylcyclopropyl)-2-(2-pyridin-3-ylethyl)guanidine
CID 111961791
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111863262
1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111962285
4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110963164
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111692469
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111609031
2-(cyclopropylmethyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868408
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111348765
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111233190

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 111961390) is 1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccc(S(N)(=O)=O)cc1)NC1CC1C.I.
What is the InChIKey of 1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is LGGIOWFZRUYXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S.HI/c1-3-17-15(19-14-10-11(14)2)18-9-8-12-4-6-13(7-5-12)22(16,20)21;/h4-7,11,14H,3,8-10H2,1-2H3,(H2,16,20,21)(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 452.36 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111961390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).