1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

C22H40N4O3S — CID 111716574

IUPAC1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NCC(CC)(CC)CCO
InChIInChI=1S/C22H40N4O3S/c1-6-22(7-2,13-14-27)17-25-21(23-8-3)24-15-19-9-11-20(12-10-19)16-30(28,29)26-18(4)5/h9-12,18,26-27H,6-8,13-17H2,1-5H3,(H2,23,24,25)
InChIKeyXNACEWJVNOUEFI-UHFFFAOYSA-N
MW440.65 g/mol
LogP2.76
Rot. Bonds13

About 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111716574) has the molecular formula C22H40N4O3S and a molecular weight of 440.65 g/mol. Its IUPAC name is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111716574
Molecular FormulaC22H40N4O3S
Molecular Weight440.65 g/mol
Exact Mass440.28
IUPAC Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NCC(CC)(CC)CCO
InChIInChI=1S/C22H40N4O3S/c1-6-22(7-2,13-14-27)17-25-21(23-8-3)24-15-19-9-11-20(12-10-19)16-30(28,29)26-18(4)5/h9-12,18,26-27H,6-8,13-17H2,1-5H3,(H2,23,24,25)
InChIKeyXNACEWJVNOUEFI-UHFFFAOYSA-N
XLogP2.76
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.65
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]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

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111716194
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111716061
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111716588
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111716270
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111716614
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111716613
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111716313
1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111942740
1-cyclopropyl-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987917
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111190046
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111208893
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111716088

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111716574) is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NCC(CC)(CC)CCO.
What is the InChIKey of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is XNACEWJVNOUEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O3S/c1-6-22(7-2,13-14-27)17-25-21(23-8-3)24-15-19-9-11-20(12-10-19)16-30(28,29)26-18(4)5/h9-12,18,26-27H,6-8,13-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 440.65 g/mol, XLogP of 2.76, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111716574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).