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

C20H27N3O2S — CID 111660001

IUPAC2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCC(C)c1cccc(C)c1
InChIInChI=1S/C20H27N3O2S/c1-15-6-5-7-18(12-15)16(2)13-22-20(21-3)23-14-17-8-10-19(11-9-17)26(4,24)25/h5-12,16H,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyWHVUTOZNLIEOHP-UHFFFAOYSA-N
MW373.52 g/mol
LogP2.87
Rot. Bonds6

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

2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine (PubChem CID 111660001) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
PubChem CID111660001
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCC(C)c1cccc(C)c1
InChIInChI=1S/C20H27N3O2S/c1-15-6-5-7-18(12-15)16(2)13-22-20(21-3)23-14-17-8-10-19(11-9-17)26(4,24)25/h5-12,16H,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyWHVUTOZNLIEOHP-UHFFFAOYSA-N
XLogP2.87
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.87
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

2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111685968
1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659780
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111660196
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659420
3-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111659277
1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659647
2-methyl-1-[2-(3-methylphenyl)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111659239
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111901027
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659103
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982
2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111899600
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659621

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine (CID 111660001) is 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine is C/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCC(C)c1cccc(C)c1.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine?
The InChIKey is WHVUTOZNLIEOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-15-6-5-7-18(12-15)16(2)13-22-20(21-3)23-14-17-8-10-19(11-9-17)26(4,24)25/h5-12,16H,13-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine?
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine has a molecular weight of 373.52 g/mol, XLogP of 2.87, 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-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111660001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).