2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

C20H29IN4O3S — CID 111953372

IUPAC2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(N)(=O)=O)cc1)NCC(C)COCc1ccccc1.I
InChIInChI=1S/C20H28N4O3S.HI/c1-16(14-27-15-18-6-4-3-5-7-18)12-23-20(22-2)24-13-17-8-10-19(11-9-17)28(21,25)26;/h3-11,16H,12-15H2,1-2H3,(H2,21,25,26)(H2,22,23,24);1H
InChIKeyUGBGXKHBUHHRTG-UHFFFAOYSA-N
MW532.45 g/mol
LogP2.47
Rot. Bonds9

About 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111953372) has the molecular formula C20H29IN4O3S and a molecular weight of 532.45 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111953372
Molecular FormulaC20H29IN4O3S
Molecular Weight532.45 g/mol
Exact Mass532.10
IUPAC Name2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(N)(=O)=O)cc1)NCC(C)COCc1ccccc1.I
InChIInChI=1S/C20H28N4O3S.HI/c1-16(14-27-15-18-6-4-3-5-7-18)12-23-20(22-2)24-13-17-8-10-19(11-9-17)28(21,25)26;/h3-11,16H,12-15H2,1-2H3,(H2,21,25,26)(H2,22,23,24);1H
InChIKeyUGBGXKHBUHHRTG-UHFFFAOYSA-N
XLogP2.47
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 52.47
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'}

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Related Compounds

2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178273
1-(2-tert-butylsulfonylethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111573522
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111680452
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine
CID 110980075
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 110973602
1-(3,3-diphenylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111233611
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111634993
2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111899600
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111325934
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111679437
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111578272
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 109431766

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111953372) is 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(S(N)(=O)=O)cc1)NCC(C)COCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is UGBGXKHBUHHRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S.HI/c1-16(14-27-15-18-6-4-3-5-7-18)12-23-20(22-2)24-13-17-8-10-19(11-9-17)28(21,25)26;/h3-11,16H,12-15H2,1-2H3,(H2,21,25,26)(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 532.45 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111953372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).