1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C22H39IN4O3S — CID 111194919

IUPAC1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NCC.I
InChIInChI=1S/C22H38N4O3S.HI/c1-4-6-7-9-18(3)26-22(23-5-2)24-16-19-11-13-21(14-12-19)30(27,28)25-17-20-10-8-15-29-20;/h11-14,18,20,25H,4-10,15-17H2,1-3H3,(H2,23,24,26);1H
InChIKeyCOFWRPIMNHMNQL-UHFFFAOYSA-N
MW566.55 g/mol
LogP3.79
Rot. Bonds12

About 1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111194919) has the molecular formula C22H39IN4O3S and a molecular weight of 566.55 g/mol. Its IUPAC name is 1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111194919
Molecular FormulaC22H39IN4O3S
Molecular Weight566.55 g/mol
Exact Mass566.18
IUPAC Name1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NCC.I
InChIInChI=1S/C22H38N4O3S.HI/c1-4-6-7-9-18(3)26-22(23-5-2)24-16-19-11-13-21(14-12-19)30(27,28)25-17-20-10-8-15-29-20;/h11-14,18,20,25H,4-10,15-17H2,1-3H3,(H2,23,24,26);1H
InChIKeyCOFWRPIMNHMNQL-UHFFFAOYSA-N
XLogP3.79
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.55
LogP ≤ 53.79
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide 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-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111180713
1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111849151
1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136046
1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072778
1-butan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110920675
1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111072757
1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111195433
4-butyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682480
N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111195763
1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072754
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine
CID 111212457
1-(cyclobutylmethyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111072803

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111194919) is 1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CCCCCC(C)N/C(=N/Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NCC.I.
What is the InChIKey of 1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is COFWRPIMNHMNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3S.HI/c1-4-6-7-9-18(3)26-22(23-5-2)24-16-19-11-13-21(14-12-19)30(27,28)25-17-20-10-8-15-29-20;/h11-14,18,20,25H,4-10,15-17H2,1-3H3,(H2,23,24,26);1H.
What are the key properties of 1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 566.55 g/mol, XLogP of 3.79, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111194919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).