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

C20H27N3O3S — CID 111273249

IUPAC3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N(C)CCOc1ccccc1
InChIInChI=1S/C20H27N3O3S/c1-4-21-20(23(2)14-15-26-18-8-6-5-7-9-18)22-16-17-10-12-19(13-11-17)27(3,24)25/h5-13H,4,14-16H2,1-3H3,(H,21,22)
InChIKeyRHLDRHAQORIYJJ-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.57
Rot. Bonds8

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

3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine (PubChem CID 111273249) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine
PubChem CID111273249
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N(C)CCOc1ccccc1
InChIInChI=1S/C20H27N3O3S/c1-4-21-20(23(2)14-15-26-18-8-6-5-7-9-18)22-16-17-10-12-19(13-11-17)27(3,24)25/h5-13H,4,14-16H2,1-3H3,(H,21,22)
InChIKeyRHLDRHAQORIYJJ-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
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-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111273724
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111274738
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111273186
N-[3-[[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]methyl]phenyl]acetamide
CID 111273983
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111273809
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111273137
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273808
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111289025
N-benzyl-2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]acetamide
CID 111273935
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111273993

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine?
The IUPAC name of 3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine (CID 111273249) is 3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N(C)CCOc1ccccc1.
What is the InChIKey of 3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine?
The InChIKey is RHLDRHAQORIYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-4-21-20(23(2)14-15-26-18-8-6-5-7-9-18)22-16-17-10-12-19(13-11-17)27(3,24)25/h5-13H,4,14-16H2,1-3H3,(H,21,22).
What are the key properties of 3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine?
3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine has a molecular weight of 389.52 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111273249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).