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

C19H26FIN4O3S — CID 111684319

IUPAC1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C19H25FN4O3S.HI/c1-3-22-19(23-12-14(2)27-18-10-5-4-9-17(18)20)24-13-15-7-6-8-16(11-15)28(21,25)26;/h4-11,14H,3,12-13H2,1-2H3,(H2,21,25,26)(H2,22,23,24);1H
InChIKeyLLHOTAPJMWMFQQ-UHFFFAOYSA-N
MW536.41 g/mol
LogP2.61
Rot. Bonds8

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

1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111684319) has the molecular formula C19H26FIN4O3S and a molecular weight of 536.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111684319
Molecular FormulaC19H26FIN4O3S
Molecular Weight536.41 g/mol
Exact Mass536.08
IUPAC Name1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C19H25FN4O3S.HI/c1-3-22-19(23-12-14(2)27-18-10-5-4-9-17(18)20)24-13-15-7-6-8-16(11-15)28(21,25)26;/h4-11,14H,3,12-13H2,1-2H3,(H2,21,25,26)(H2,22,23,24);1H
InChIKeyLLHOTAPJMWMFQQ-UHFFFAOYSA-N
XLogP2.61
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.41
LogP ≤ 52.61
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-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111678172
3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111684541
1-(2,2-diphenylethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111356902
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111684316
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111684991
1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 110952762
4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111684690
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111681602
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111685080
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111684844
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683008
1-(cyclopropylmethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111870205

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111684319) is 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC(C)Oc1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is LLHOTAPJMWMFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S.HI/c1-3-22-19(23-12-14(2)27-18-10-5-4-9-17(18)20)24-13-15-7-6-8-16(11-15)28(21,25)26;/h4-11,14H,3,12-13H2,1-2H3,(H2,21,25,26)(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 536.41 g/mol, XLogP of 2.61, 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-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111684319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).