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

C19H27IN4O3S — CID 111169563

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C19H26N4O3S.HI/c1-3-21-19(22-12-11-15-7-9-17(26-2)10-8-15)23-14-16-5-4-6-18(13-16)27(20,24)25;/h4-10,13H,3,11-12,14H2,1-2H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeySKXVWUBKHLYJIX-UHFFFAOYSA-N
MW518.42 g/mol
LogP2.26
Rot. Bonds8

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

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111169563) has the molecular formula C19H27IN4O3S and a molecular weight of 518.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111169563
Molecular FormulaC19H27IN4O3S
Molecular Weight518.42 g/mol
Exact Mass518.08
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C19H26N4O3S.HI/c1-3-21-19(22-12-11-15-7-9-17(26-2)10-8-15)23-14-16-5-4-6-18(13-16)27(20,24)25;/h4-10,13H,3,11-12,14H2,1-2H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeySKXVWUBKHLYJIX-UHFFFAOYSA-N
XLogP2.26
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.42
LogP ≤ 52.26
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-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295349
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111864457
2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761504
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169821
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170817
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111864458
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111878913
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111717935
1-(cyclopropylmethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111870205
1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 110952762

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111169563) is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is SKXVWUBKHLYJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S.HI/c1-3-21-19(22-12-11-15-7-9-17(26-2)10-8-15)23-14-16-5-4-6-18(13-16)27(20,24)25;/h4-10,13H,3,11-12,14H2,1-2H3,(H2,20,24,25)(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 518.42 g/mol, XLogP of 2.26, 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-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111169563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).