1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

C17H29IN4O2S — CID 109468590

IUPAC1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC1(CC)CCC1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-3-17(9-6-10-17)13-21-16(19-4-2)20-12-14-7-5-8-15(11-14)24(18,22)23;/h5,7-8,11H,3-4,6,9-10,12-13H2,1-2H3,(H2,18,22,23)(H2,19,20,21);1H
InChIKeyJGVNHMBFBLVZEE-UHFFFAOYSA-N
MW480.42 g/mol
LogP2.59
Rot. Bonds7

About 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 109468590) has the molecular formula C17H29IN4O2S and a molecular weight of 480.42 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID109468590
Molecular FormulaC17H29IN4O2S
Molecular Weight480.42 g/mol
Exact Mass480.11
IUPAC Name1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC1(CC)CCC1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-3-17(9-6-10-17)13-21-16(19-4-2)20-12-14-7-5-8-15(11-14)24(18,22)23;/h5,7-8,11H,3-4,6,9-10,12-13H2,1-2H3,(H2,18,22,23)(H2,19,20,21);1H
InChIKeyJGVNHMBFBLVZEE-UHFFFAOYSA-N
XLogP2.59
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 52.59
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-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109468588
1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571023
1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111557440
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 109469171
1-(cyclopropylmethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111870205
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111638918
1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 110952762
1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110980478
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111320243
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111893870
1-(2,2-diphenylethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111356902
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109470809

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 109468590) is 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC1(CC)CCC1.I.
What is the InChIKey of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JGVNHMBFBLVZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S.HI/c1-3-17(9-6-10-17)13-21-16(19-4-2)20-12-14-7-5-8-15(11-14)24(18,22)23;/h5,7-8,11H,3-4,6,9-10,12-13H2,1-2H3,(H2,18,22,23)(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 480.42 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109468590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).