2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

C22H32IN3O2S — CID 111613693

IUPAC2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCC(C)(C)c1cccc(C)c1.I
InChIInChI=1S/C22H31N3O2S.HI/c1-17-7-6-8-19(15-17)22(2,3)16-25-21(23-4)24-14-13-18-9-11-20(12-10-18)28(5,26)27;/h6-12,15H,13-14,16H2,1-5H3,(H2,23,24,25);1H
InChIKeyTWNJIJOOMWRAEQ-UHFFFAOYSA-N
MW529.49 g/mol
LogP3.70
Rot. Bonds7

About 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111613693) has the molecular formula C22H32IN3O2S and a molecular weight of 529.49 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111613693
Molecular FormulaC22H32IN3O2S
Molecular Weight529.49 g/mol
Exact Mass529.13
IUPAC Name2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCC(C)(C)c1cccc(C)c1.I
InChIInChI=1S/C22H31N3O2S.HI/c1-17-7-6-8-19(15-17)22(2,3)16-25-21(23-4)24-14-13-18-9-11-20(12-10-18)28(5,26)27;/h6-12,15H,13-14,16H2,1-5H3,(H2,23,24,25);1H
InChIKeyTWNJIJOOMWRAEQ-UHFFFAOYSA-N
XLogP3.70
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
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-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472925
1-(2-ethoxyethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614093
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614160
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109464975
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614766
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 111625101
2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111088109
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine
CID 111613870
3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 110790612
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613160
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614422

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111613693) is 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCC(C)(C)c1cccc(C)c1.I.
What is the InChIKey of 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is TWNJIJOOMWRAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S.HI/c1-17-7-6-8-19(15-17)22(2,3)16-25-21(23-4)24-14-13-18-9-11-20(12-10-18)28(5,26)27;/h6-12,15H,13-14,16H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 529.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111613693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).