1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

C19H34N4O3S — CID 111717646

IUPAC1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCC(OCC)C(C)C
InChIInChI=1S/C19H34N4O3S/c1-6-21-19(22-13-12-18(15(3)4)26-7-2)23-14-16-8-10-17(11-9-16)27(24,25)20-5/h8-11,15,18,20H,6-7,12-14H2,1-5H3,(H2,21,22,23)
InChIKeyWZEFFCUCFMUHQQ-UHFFFAOYSA-N
MW398.57 g/mol
LogP2.10
Rot. Bonds11

About 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111717646) has the molecular formula C19H34N4O3S and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111717646
Molecular FormulaC19H34N4O3S
Molecular Weight398.57 g/mol
Exact Mass398.24
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCC(OCC)C(C)C
InChIInChI=1S/C19H34N4O3S/c1-6-21-19(22-13-12-18(15(3)4)26-7-2)23-14-16-8-10-17(11-9-16)27(24,25)20-5/h8-11,15,18,20H,6-7,12-14H2,1-5H3,(H2,21,22,23)
InChIKeyWZEFFCUCFMUHQQ-UHFFFAOYSA-N
XLogP2.10
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 52.10
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-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110978655
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111718887
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111002083
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111717935
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229221
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111718210
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111006003
1-ethyl-3-(2-ethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111890928
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111710218
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111718168
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544312

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111717646) is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCC(OCC)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is WZEFFCUCFMUHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3S/c1-6-21-19(22-13-12-18(15(3)4)26-7-2)23-14-16-8-10-17(11-9-16)27(24,25)20-5/h8-11,15,18,20H,6-7,12-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 398.57 g/mol, XLogP of 2.10, 11 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-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111717646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).