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

C18H33IN4O3S — CID 111717935

IUPAC1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C18H32N4O3S.HI/c1-5-20-18(21-11-10-17(14(3)4)25-6-2)22-13-15-8-7-9-16(12-15)26(19,23)24;/h7-9,12,14,17H,5-6,10-11,13H2,1-4H3,(H2,19,23,24)(H2,20,21,22);1H
InChIKeyAPVQEAJPCYGBAE-UHFFFAOYSA-N
MW512.46 g/mol
LogP2.46
Rot. Bonds10

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

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111717935) has the molecular formula C18H33IN4O3S and a molecular weight of 512.46 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111717935
Molecular FormulaC18H33IN4O3S
Molecular Weight512.46 g/mol
Exact Mass512.13
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C18H32N4O3S.HI/c1-5-20-18(21-11-10-17(14(3)4)25-6-2)22-13-15-8-7-9-16(12-15)26(19,23)24;/h7-9,12,14,17H,5-6,10-11,13H2,1-4H3,(H2,19,23,24)(H2,20,21,22);1H
InChIKeyAPVQEAJPCYGBAE-UHFFFAOYSA-N
XLogP2.46
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 52.46
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-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111718210
1-ethyl-3-(7-methyloctyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111204637
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717685
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111691821
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111169563
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111717646
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111718887
1-(cyclopropylmethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111870205
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-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295349
1-(2,2-diphenylethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111356902

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111717935) is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCC(OCC)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is APVQEAJPCYGBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3S.HI/c1-5-20-18(21-11-10-17(14(3)4)25-6-2)22-13-15-8-7-9-16(12-15)26(19,23)24;/h7-9,12,14,17H,5-6,10-11,13H2,1-4H3,(H2,19,23,24)(H2,20,21,22);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 512.46 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111717935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).