2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine

C14H23N3O3S — CID 111006033

IUPAC2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NCCOc1ccccc1
InChIInChI=1S/C14H23N3O3S/c1-15-14(16-9-6-12-21(2,18)19)17-10-11-20-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H2,15,16,17)
InChIKeyFCJRZPGTLXQGCI-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.67
Rot. Bonds8

About 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine

2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine (PubChem CID 111006033) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
PubChem CID111006033
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NCCOc1ccccc1
InChIInChI=1S/C14H23N3O3S/c1-15-14(16-9-6-12-21(2,18)19)17-10-11-20-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H2,15,16,17)
InChIKeyFCJRZPGTLXQGCI-UHFFFAOYSA-N
XLogP0.67
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate
CID 111005121
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417480
methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate
CID 111417601
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111779891
1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 110914105
2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111787651
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005294
1-(2-butoxyethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006643
2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005613
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005928
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418459
2-methyl-1-(2-phenoxyethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111004904

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine (CID 111006033) is 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine is C/N=C(\NCCCS(C)(=O)=O)NCCOc1ccccc1.
What is the InChIKey of 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine?
The InChIKey is FCJRZPGTLXQGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-15-14(16-9-6-12-21(2,18)19)17-10-11-20-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine?
2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine has a molecular weight of 313.42 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111006033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).