1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

C17H30N4O2S — CID 111195054

IUPAC1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCCCCC(C)N/C(=N\C)NCc1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C17H30N4O2S/c1-5-6-7-8-14(2)21-17(18-3)20-13-15-9-11-16(12-10-15)24(22,23)19-4/h9-12,14,19H,5-8,13H2,1-4H3,(H2,18,20,21)
InChIKeyJSMJAMACOOFKMP-UHFFFAOYSA-N
MW354.52 g/mol
LogP2.23
Rot. Bonds9

About 1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111195054) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111195054
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCCCCC(C)N/C(=N\C)NCc1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C17H30N4O2S/c1-5-6-7-8-14(2)21-17(18-3)20-13-15-9-11-16(12-10-15)24(22,23)19-4/h9-12,14,19H,5-8,13H2,1-4H3,(H2,18,20,21)
InChIKeyJSMJAMACOOFKMP-UHFFFAOYSA-N
XLogP2.23
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.23
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-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111195840
1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194837
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111793318
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111793301
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110998216
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111231512
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111131411
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110997953
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111297759
1-(3-ethoxypropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111222569
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111402003

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111195054) is 1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is CCCCCC(C)N/C(=N\C)NCc1ccc(S(=O)(=O)NC)cc1.
What is the InChIKey of 1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is JSMJAMACOOFKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-5-6-7-8-14(2)21-17(18-3)20-13-15-9-11-16(12-10-15)24(22,23)19-4/h9-12,14,19H,5-8,13H2,1-4H3,(H2,18,20,21).
What are the key properties of 1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 354.52 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111195054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).