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

C19H27IN4O2S — CID 111948004

IUPAC2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(N)(=O)=O)c1)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C19H26N4O2S.HI/c1-19(2,16-9-5-4-6-10-16)14-23-18(21-3)22-13-15-8-7-11-17(12-15)26(20,24)25;/h4-12H,13-14H2,1-3H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeyILRMLMQKRDLUAK-UHFFFAOYSA-N
MW502.42 g/mol
LogP2.59
Rot. Bonds6

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

2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111948004) has the molecular formula C19H27IN4O2S and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111948004
Molecular FormulaC19H27IN4O2S
Molecular Weight502.42 g/mol
Exact Mass502.09
IUPAC Name2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(N)(=O)=O)c1)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C19H26N4O2S.HI/c1-19(2,16-9-5-4-6-10-16)14-23-18(21-3)22-13-15-8-7-11-17(12-15)26(20,24)25;/h4-12H,13-14H2,1-3H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeyILRMLMQKRDLUAK-UHFFFAOYSA-N
XLogP2.59
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111624851
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111690885
2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111199024
N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383745
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111320490
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109464831
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111249882
N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111948423
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111948657
1-(2-methoxyethyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110939967
2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111005033
2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 110948318

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111948004) is 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(S(N)(=O)=O)c1)NCC(C)(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ILRMLMQKRDLUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.HI/c1-19(2,16-9-5-4-6-10-16)14-23-18(21-3)22-13-15-8-7-11-17(12-15)26(20,24)25;/h4-12H,13-14H2,1-3H3,(H2,20,24,25)(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 502.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111948004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).