1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine

C19H25FN4O3S — CID 111678172

IUPAC1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C19H25FN4O3S/c1-3-22-19(23-12-14(2)27-17-9-7-16(20)8-10-17)24-13-15-5-4-6-18(11-15)28(21,25)26/h4-11,14H,3,12-13H2,1-2H3,(H2,21,25,26)(H2,22,23,24)
InChIKeyBEGKPYDPFJQFBY-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.00
Rot. Bonds8

About 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine

1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 111678172) has the molecular formula C19H25FN4O3S and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID111678172
Molecular FormulaC19H25FN4O3S
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C19H25FN4O3S/c1-3-22-19(23-12-14(2)27-17-9-7-16(20)8-10-17)24-13-15-5-4-6-18(11-15)28(21,25)26/h4-11,14H,3,12-13H2,1-2H3,(H2,21,25,26)(H2,22,23,24)
InChIKeyBEGKPYDPFJQFBY-UHFFFAOYSA-N
XLogP2.00
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.00
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'}

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Related Compounds

1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111684319
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111678705
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111681602
1-(2,2-diphenylethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111356902
2-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111678511
1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 110952762
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111169563
1-(cyclopropylmethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111870205
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111678175
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111681217
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111691821
1-ethyl-3-(7-methyloctyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111204637

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine (CID 111678172) is 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is BEGKPYDPFJQFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S/c1-3-22-19(23-12-14(2)27-17-9-7-16(20)8-10-17)24-13-15-5-4-6-18(11-15)28(21,25)26/h4-11,14H,3,12-13H2,1-2H3,(H2,21,25,26)(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine?
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 408.50 g/mol, XLogP of 2.00, 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-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111678172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).