1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine

C19H34N4O2S — CID 111127619

IUPAC1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine
SMILESCCCCC(CC)CN/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C19H34N4O2S/c1-6-8-9-16(7-2)14-21-19(20-3)22-15-17-10-12-18(13-11-17)26(24,25)23(4)5/h10-13,16H,6-9,14-15H2,1-5H3,(H2,20,21,22)
InChIKeyUMTUEIDULUQAIP-UHFFFAOYSA-N
MW382.57 g/mol
LogP2.82
Rot. Bonds10

About 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine

1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine (PubChem CID 111127619) has the molecular formula C19H34N4O2S and a molecular weight of 382.57 g/mol. Its IUPAC name is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine
PubChem CID111127619
Molecular FormulaC19H34N4O2S
Molecular Weight382.57 g/mol
Exact Mass382.24
IUPAC Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine
SMILESCCCCC(CC)CN/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C19H34N4O2S/c1-6-8-9-16(7-2)14-21-19(20-3)22-15-17-10-12-18(13-11-17)26(24,25)23(4)5/h10-13,16H,6-9,14-15H2,1-5H3,(H2,20,21,22)
InChIKeyUMTUEIDULUQAIP-UHFFFAOYSA-N
XLogP2.82
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 52.82
H-Bond Donors ≤ 52
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-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111890915
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine;hydroiodide
CID 111127768
1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111127552
1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613242
1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111127852
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111150442
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111150441
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691727
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110997953
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973625
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223318
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111956678

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine?
The IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine (CID 111127619) is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine.
What is the SMILES notation for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine?
The canonical SMILES for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine is CCCCC(CC)CN/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine?
The InChIKey is UMTUEIDULUQAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2S/c1-6-8-9-16(7-2)14-21-19(20-3)22-15-17-10-12-18(13-11-17)26(24,25)23(4)5/h10-13,16H,6-9,14-15H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine?
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine has a molecular weight of 382.57 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine is sourced from PubChem (CID 111127619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).