1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine

C20H27N3O3S — CID 111274169

IUPAC1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)N(C)CCOc1ccccc1
InChIInChI=1S/C20H27N3O3S/c1-21-20(23(2)13-14-26-19-7-5-4-6-8-19)22-15-17-9-11-18(12-10-17)16-27(3,24)25/h4-12H,13-16H2,1-3H3,(H,21,22)
InChIKeyLFJLOEWUIPLVCB-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.32
Rot. Bonds8

About 1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine

1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine (PubChem CID 111274169) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine
PubChem CID111274169
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)N(C)CCOc1ccccc1
InChIInChI=1S/C20H27N3O3S/c1-21-20(23(2)13-14-26-19-7-5-4-6-8-19)22-15-17-9-11-18(12-10-17)16-27(3,24)25/h4-12H,13-16H2,1-3H3,(H,21,22)
InChIKeyLFJLOEWUIPLVCB-UHFFFAOYSA-N
XLogP2.32
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.32
H-Bond Donors ≤ 51
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

3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111274343
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274098
1,2-dimethyl-1-(2-phenoxyethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111273421
3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273377
1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea
CID 87034684
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332
3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274062
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111274227
1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274208
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111276220

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine?
The IUPAC name of 1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine (CID 111274169) is 1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine is C/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)N(C)CCOc1ccccc1.
What is the InChIKey of 1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine?
The InChIKey is LFJLOEWUIPLVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-21-20(23(2)13-14-26-19-7-5-4-6-8-19)22-15-17-9-11-18(12-10-17)16-27(3,24)25/h4-12H,13-16H2,1-3H3,(H,21,22).
What are the key properties of 1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine?
1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine has a molecular weight of 389.52 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111274169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).