2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C21H31IN4O3S — CID 111690261

IUPAC2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(=O)(=O)NC)c1)NCc1ccccc1OC(C)(C)C.I
InChIInChI=1S/C21H30N4O3S.HI/c1-21(2,3)28-19-12-7-6-10-17(19)15-25-20(22-4)24-14-16-9-8-11-18(13-16)29(26,27)23-5;/h6-13,23H,14-15H2,1-5H3,(H2,22,24,25);1H
InChIKeyDREGEWQMRLWLKV-UHFFFAOYSA-N
MW546.48 g/mol
LogP3.26
Rot. Bonds7

About 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111690261) has the molecular formula C21H31IN4O3S and a molecular weight of 546.48 g/mol. Its IUPAC name is 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111690261
Molecular FormulaC21H31IN4O3S
Molecular Weight546.48 g/mol
Exact Mass546.12
IUPAC Name2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(=O)(=O)NC)c1)NCc1ccccc1OC(C)(C)C.I
InChIInChI=1S/C21H30N4O3S.HI/c1-21(2,3)28-19-12-7-6-10-17(19)15-25-20(22-4)24-14-16-9-8-11-18(13-16)29(26,27)23-5;/h6-13,23H,14-15H2,1-5H3,(H2,22,24,25);1H
InChIKeyDREGEWQMRLWLKV-UHFFFAOYSA-N
XLogP3.26
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 53.26
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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111690885
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111609761
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111358075
N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111690367
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111624851
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111555178
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111690973
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111569116
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172500
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581501
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690846
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111690932

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111690261) is 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(S(=O)(=O)NC)c1)NCc1ccccc1OC(C)(C)C.I.
What is the InChIKey of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DREGEWQMRLWLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S.HI/c1-21(2,3)28-19-12-7-6-10-17(19)15-25-20(22-4)24-14-16-9-8-11-18(13-16)29(26,27)23-5;/h6-13,23H,14-15H2,1-5H3,(H2,22,24,25);1H.
What are the key properties of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 546.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111690261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).