1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine

C19H34N4O2S — CID 111579903

IUPAC1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCCCCC(C)C
InChIInChI=1S/C19H34N4O2S/c1-5-21-19(22-12-7-6-9-16(2)3)23-14-17-10-8-11-18(13-17)15-26(24,25)20-4/h8,10-11,13,16,20H,5-7,9,12,14-15H2,1-4H3,(H2,21,22,23)
InChIKeyOZJYSMWYSLQJEP-UHFFFAOYSA-N
MW382.57 g/mol
LogP2.62
Rot. Bonds11

About 1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine

1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111579903) has the molecular formula C19H34N4O2S and a molecular weight of 382.57 g/mol. Its IUPAC name is 1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111579903
Molecular FormulaC19H34N4O2S
Molecular Weight382.57 g/mol
Exact Mass382.24
IUPAC Name1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCCCCC(C)C
InChIInChI=1S/C19H34N4O2S/c1-5-21-19(22-12-7-6-9-16(2)3)23-14-17-10-8-11-18(13-17)15-26(24,25)20-4/h8,10-11,13,16,20H,5-7,9,12,14-15H2,1-4H3,(H2,21,22,23)
InChIKeyOZJYSMWYSLQJEP-UHFFFAOYSA-N
XLogP2.62
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111222951
1-ethyl-3-(7-methyloctyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111204637
3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111579607
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111235621
1-butyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111151392
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111235620
1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111942740
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111589095
1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111942448
1-ethyl-3-(5-methylhexyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111579581
1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934516
1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706274

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111579903) is 1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCCCCC(C)C.
What is the InChIKey of 1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is OZJYSMWYSLQJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2S/c1-5-21-19(22-12-7-6-9-16(2)3)23-14-17-10-8-11-18(13-17)15-26(24,25)20-4/h8,10-11,13,16,20H,5-7,9,12,14-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 382.57 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111579903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).