1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C16H29IN4O3S — CID 111235620

IUPAC1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NC(C)COC.I
InChIInChI=1S/C16H28N4O3S.HI/c1-5-18-16(20-13(2)11-23-4)19-10-14-7-6-8-15(9-14)12-24(21,22)17-3;/h6-9,13,17H,5,10-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyBSYOUMDQYMOCOS-UHFFFAOYSA-N
MW484.40 g/mol
LogP1.44
Rot. Bonds9

About 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111235620) has the molecular formula C16H29IN4O3S and a molecular weight of 484.40 g/mol. Its IUPAC name is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111235620
Molecular FormulaC16H29IN4O3S
Molecular Weight484.40 g/mol
Exact Mass484.10
IUPAC Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NC(C)COC.I
InChIInChI=1S/C16H28N4O3S.HI/c1-5-18-16(20-13(2)11-23-4)19-10-14-7-6-8-15(9-14)12-24(21,22)17-3;/h6-9,13,17H,5,10-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyBSYOUMDQYMOCOS-UHFFFAOYSA-N
XLogP1.44
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 51.44
H-Bond Donors ≤ 53
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'}

Analyze 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)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-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111235621
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236465
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111237217
1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111579903
N-ethyl-2-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111234768
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111222951
1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 110943354
N-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111235883
N-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111235021
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763898
3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111236542

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111235620) is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NC(C)COC.I.
What is the InChIKey of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BSYOUMDQYMOCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S.HI/c1-5-18-16(20-13(2)11-23-4)19-10-14-7-6-8-15(9-14)12-24(21,22)17-3;/h6-9,13,17H,5,10-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 484.40 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111235620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).