2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C23H33N3O3S — CID 111614536

IUPAC2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccccc1OCCC(C)C
InChIInChI=1S/C23H33N3O3S/c1-18(2)14-16-29-22-8-6-5-7-20(22)17-26-23(24-3)25-15-13-19-9-11-21(12-10-19)30(4,27)28/h5-12,18H,13-17H2,1-4H3,(H2,24,25,26)
InChIKeyORNCVBSURNQOOZ-UHFFFAOYSA-N
MW431.60 g/mol
LogP3.42
Rot. Bonds10

About 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111614536) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111614536
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccccc1OCCC(C)C
InChIInChI=1S/C23H33N3O3S/c1-18(2)14-16-29-22-8-6-5-7-20(22)17-26-23(24-3)25-15-13-19-9-11-21(12-10-19)30(4,27)28/h5-12,18H,13-17H2,1-4H3,(H2,24,25,26)
InChIKeyORNCVBSURNQOOZ-UHFFFAOYSA-N
XLogP3.42
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111613464
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613160
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613067
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111865264
1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111222465
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(4-phenoxyphenyl)methyl]guanidine
CID 111614883
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 111406772
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine
CID 111613870
2-methyl-1-[2-(4-sulfamoylphenyl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848010
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111169818
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229086
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111169817

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111614536) is 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccccc1OCCC(C)C.
What is the InChIKey of 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is ORNCVBSURNQOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-18(2)14-16-29-22-8-6-5-7-20(22)17-26-23(24-3)25-15-13-19-9-11-21(12-10-19)30(4,27)28/h5-12,18H,13-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 431.60 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111614536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).