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

C22H29N3O2S — CID 111614851

IUPAC2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C22H29N3O2S/c1-23-21(24-16-13-18-9-11-20(12-10-18)28(2,26)27)25-17-22(14-6-15-22)19-7-4-3-5-8-19/h3-5,7-12H,6,13-17H2,1-2H3,(H2,23,24,25)
InChIKeyZXXIPFWOXDJVQQ-UHFFFAOYSA-N
MW399.56 g/mol
LogP2.92
Rot. Bonds7

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

2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine (PubChem CID 111614851) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
PubChem CID111614851
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C22H29N3O2S/c1-23-21(24-16-13-18-9-11-20(12-10-18)28(2,26)27)25-17-22(14-6-15-22)19-7-4-3-5-8-19/h3-5,7-12H,6,13-17H2,1-2H3,(H2,23,24,25)
InChIKeyZXXIPFWOXDJVQQ-UHFFFAOYSA-N
XLogP2.92
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.92
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'}

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Related Compounds

1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613234
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614749
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111854742
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111854741
2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111852533
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111671418
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111640158
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855201
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855930
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111856721
1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111791010

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine (CID 111614851) is 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine is C/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCC1(c2ccccc2)CCC1.
What is the InChIKey of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
The InChIKey is ZXXIPFWOXDJVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-23-21(24-16-13-18-9-11-20(12-10-18)28(2,26)27)25-17-22(14-6-15-22)19-7-4-3-5-8-19/h3-5,7-12H,6,13-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine has a molecular weight of 399.56 g/mol, XLogP of 2.92, 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-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine is sourced from PubChem (CID 111614851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).