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

C16H28N4O2S — CID 110978655

IUPAC1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCC(C)C
InChIInChI=1S/C16H28N4O2S/c1-5-18-16(19-11-10-13(2)3)20-12-14-6-8-15(9-7-14)23(21,22)17-4/h6-9,13,17H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyQNIMKGCWSVPNDC-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.70
Rot. Bonds8

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

1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 110978655) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID110978655
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCC(C)C
InChIInChI=1S/C16H28N4O2S/c1-5-18-16(19-11-10-13(2)3)20-12-14-6-8-15(9-7-14)23(21,22)17-4/h6-9,13,17H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyQNIMKGCWSVPNDC-UHFFFAOYSA-N
XLogP1.70
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111717646
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977797
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111002083
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229221
1-ethyl-3-(2-ethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111890928
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942960
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111006003
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978244
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982056
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111659320
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978892

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 110978655) is 1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCC(C)C.
What is the InChIKey of 1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is QNIMKGCWSVPNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-5-18-16(19-11-10-13(2)3)20-12-14-6-8-15(9-7-14)23(21,22)17-4/h6-9,13,17H,5,10-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 340.49 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110978655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).