2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine

C22H25N3O2S — CID 111613870

IUPAC2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccc2ccccc2c1
InChIInChI=1S/C22H25N3O2S/c1-23-22(24-14-13-17-8-11-21(12-9-17)28(2,26)27)25-16-18-7-10-19-5-3-4-6-20(19)15-18/h3-12,15H,13-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyHENVQACSFYTUTD-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.15
Rot. Bonds6

About 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine

2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine (PubChem CID 111613870) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine
PubChem CID111613870
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccc2ccccc2c1
InChIInChI=1S/C22H25N3O2S/c1-23-22(24-14-13-17-8-11-21(12-9-17)28(2,26)27)25-16-18-7-10-19-5-3-4-6-20(19)15-18/h3-12,15H,13-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyHENVQACSFYTUTD-UHFFFAOYSA-N
XLogP3.15
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.15
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'}

Analyze 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111169818
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(4-phenoxyphenyl)methyl]guanidine
CID 111614883
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111169817
1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613699
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199230
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614297
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613512
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
1-benzyl-2-methyl-3-(naphthalen-2-ylmethyl)guanidine
CID 110952320
1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614424
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111213382
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614872

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine (CID 111613870) is 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine is C/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccc2ccccc2c1.
What is the InChIKey of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine?
The InChIKey is HENVQACSFYTUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-23-22(24-14-13-17-8-11-21(12-9-17)28(2,26)27)25-16-18-7-10-19-5-3-4-6-20(19)15-18/h3-12,15H,13-14,16H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine?
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine has a molecular weight of 395.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine is sourced from PubChem (CID 111613870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).