1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine

C21H38N4O3S — CID 111402571

IUPAC1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCCCOCC(C)C
InChIInChI=1S/C21H38N4O3S/c1-7-22-21(23-13-8-14-28-16-17(2)3)24-15-19-9-11-20(12-10-19)29(26,27)25(6)18(4)5/h9-12,17-18H,7-8,13-16H2,1-6H3,(H2,22,23,24)
InChIKeyWKQKLIUVYWOGJI-UHFFFAOYSA-N
MW426.63 g/mol
LogP2.83
Rot. Bonds12

About 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine

1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111402571) has the molecular formula C21H38N4O3S and a molecular weight of 426.63 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111402571
Molecular FormulaC21H38N4O3S
Molecular Weight426.63 g/mol
Exact Mass426.27
IUPAC Name1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCCCOCC(C)C
InChIInChI=1S/C21H38N4O3S/c1-7-22-21(23-13-8-14-28-16-17(2)3)24-15-19-9-11-20(12-10-19)29(26,27)25(6)18(4)5/h9-12,17-18H,7-8,13-16H2,1-6H3,(H2,22,23,24)
InChIKeyWKQKLIUVYWOGJI-UHFFFAOYSA-N
XLogP2.83
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401536
1-(2-ethoxyethyl)-3-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111896154
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130255
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402170
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111401469
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111243946
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111246852
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472803
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110973627
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971543
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111718887
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111243385

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111402571) is 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCCCOCC(C)C.
What is the InChIKey of 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is WKQKLIUVYWOGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3S/c1-7-22-21(23-13-8-14-28-16-17(2)3)24-15-19-9-11-20(12-10-19)29(26,27)25(6)18(4)5/h9-12,17-18H,7-8,13-16H2,1-6H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 426.63 g/mol, XLogP of 2.83, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111402571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).