2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C18H32IN5O3S — CID 111187808

IUPAC2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCCN1CCOCC1.I
InChIInChI=1S/C18H31N5O3S.HI/c1-4-19-18(20-9-10-23-11-13-26-14-12-23)21-15-16-5-7-17(8-6-16)27(24,25)22(2)3;/h5-8H,4,9-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyHMZOTXKRXOYJEG-UHFFFAOYSA-N
MW525.46 g/mol
LogP0.94
Rot. Bonds8

About 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111187808) has the molecular formula C18H32IN5O3S and a molecular weight of 525.46 g/mol. Its IUPAC name is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111187808
Molecular FormulaC18H32IN5O3S
Molecular Weight525.46 g/mol
Exact Mass525.13
IUPAC Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCCN1CCOCC1.I
InChIInChI=1S/C18H31N5O3S.HI/c1-4-19-18(20-9-10-23-11-13-26-14-12-23)21-15-16-5-7-17(8-6-16)27(24,25)22(2)3;/h5-8H,4,9-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyHMZOTXKRXOYJEG-UHFFFAOYSA-N
XLogP0.94
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971543
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111187330
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
methyl 4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162388
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187870
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972892
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111160762
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415088
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972285

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111187808) is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCCN1CCOCC1.I.
What is the InChIKey of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is HMZOTXKRXOYJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3S.HI/c1-4-19-18(20-9-10-23-11-13-26-14-12-23)21-15-16-5-7-17(8-6-16)27(24,25)22(2)3;/h5-8H,4,9-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 525.46 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111187808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).