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

C22H33IN4O3S — CID 111686605

IUPAC2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C22H32N4O3S.HI/c1-6-23-22(24-15-18(3)29-21-10-8-7-9-17(21)2)25-16-19-11-13-20(14-12-19)30(27,28)26(4)5;/h7-14,18H,6,15-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyHWLHMQNWTIOCRC-UHFFFAOYSA-N
MW560.50 g/mol
LogP3.39
Rot. Bonds9

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

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111686605) has the molecular formula C22H33IN4O3S and a molecular weight of 560.50 g/mol. Its IUPAC name is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111686605
Molecular FormulaC22H33IN4O3S
Molecular Weight560.50 g/mol
Exact Mass560.13
IUPAC Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C22H32N4O3S.HI/c1-6-23-22(24-15-18(3)29-21-10-8-7-9-17(21)2)25-16-19-11-13-20(14-12-19)30(27,28)26(4)5;/h7-14,18H,6,15-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyHWLHMQNWTIOCRC-UHFFFAOYSA-N
XLogP3.39
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111686756
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359949
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659503
N-ethyl-2-[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111686449
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111503541
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine
CID 111216587
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111588548
N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111686574
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948077
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111685080
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111686902
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111686580

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (CID 111686605) is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCC(C)Oc1ccccc1C.I.
What is the InChIKey of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is HWLHMQNWTIOCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S.HI/c1-6-23-22(24-15-18(3)29-21-10-8-7-9-17(21)2)25-16-19-11-13-20(14-12-19)30(27,28)26(4)5;/h7-14,18H,6,15-16H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 560.50 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111686605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).