1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C18H33IN4O3S — CID 110974120

IUPAC1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NCCCOC.I
InChIInChI=1S/C18H32N4O3S.HI/c1-5-19-18(20-11-8-12-25-4)21-13-16-9-6-7-10-17(16)14-26(23,24)22-15(2)3;/h6-7,9-10,15,22H,5,8,11-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyICQVPMPGQUXGPM-UHFFFAOYSA-N
MW512.46 g/mol
LogP2.22
Rot. Bonds11

About 1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110974120) has the molecular formula C18H33IN4O3S and a molecular weight of 512.46 g/mol. Its IUPAC name is 1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110974120
Molecular FormulaC18H33IN4O3S
Molecular Weight512.46 g/mol
Exact Mass512.13
IUPAC Name1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NCCCOC.I
InChIInChI=1S/C18H32N4O3S.HI/c1-5-19-18(20-11-8-12-25-4)21-13-16-9-6-7-10-17(16)14-26(23,24)22-15(2)3;/h6-7,9-10,15,22H,5,8,11-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyICQVPMPGQUXGPM-UHFFFAOYSA-N
XLogP2.22
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 52.22
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'}

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Related Compounds

1-ethyl-3-pentyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111129994
1-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225594
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111392418
1-(2-ethoxyethyl)-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111894490
1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111198636
1-ethyl-3-propan-2-yl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111126511
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111607864
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111360304
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278234
1-cyclopropyl-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988187
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111208369
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111636394

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 110974120) is 1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NCCCOC.I.
What is the InChIKey of 1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ICQVPMPGQUXGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3S.HI/c1-5-19-18(20-11-8-12-25-4)21-13-16-9-6-7-10-17(16)14-26(23,24)22-15(2)3;/h6-7,9-10,15,22H,5,8,11-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 512.46 g/mol, XLogP of 2.22, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110974120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).