2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine

C19H25N3O2S — CID 111199230

IUPAC2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine
SMILESC/N=C(\NCCCc1ccccc1)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H25N3O2S/c1-20-19(21-14-6-9-16-7-4-3-5-8-16)22-15-17-10-12-18(13-11-17)25(2,23)24/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H2,20,21,22)
InChIKeyPEODRNWQPQGZFI-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.39
Rot. Bonds7

About 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine

2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine (PubChem CID 111199230) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine
PubChem CID111199230
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine
SMILESC/N=C(\NCCCc1ccccc1)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H25N3O2S/c1-20-19(21-14-6-9-16-7-4-3-5-8-16)22-15-17-10-12-18(13-11-17)25(2,23)24/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H2,20,21,22)
InChIKeyPEODRNWQPQGZFI-UHFFFAOYSA-N
XLogP2.39
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-phenoxyphenyl)methyl]guanidine
CID 111614883
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372870
2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111199024
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine
CID 111613870
4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111198841
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111169818
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134253
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111169817
1-(2-ethylsulfonylethyl)-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198598
1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614424
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349710

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine (CID 111199230) is 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine is C/N=C(\NCCCc1ccccc1)NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine?
The InChIKey is PEODRNWQPQGZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-20-19(21-14-6-9-16-7-4-3-5-8-16)22-15-17-10-12-18(13-11-17)25(2,23)24/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine?
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine has a molecular weight of 359.50 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111199230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).