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

C18H29N3O3S — CID 111671418

IUPAC2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C18H29N3O3S/c1-19-17(20-11-12-24-13-14-25(2,22)23)21-15-18(9-6-10-18)16-7-4-3-5-8-16/h3-5,7-8H,6,9-15H2,1-2H3,(H2,19,20,21)
InChIKeyWBYJMRJTEIMCPE-UHFFFAOYSA-N
MW367.52 g/mol
LogP1.33
Rot. Bonds9

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

2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine (PubChem CID 111671418) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
PubChem CID111671418
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C18H29N3O3S/c1-19-17(20-11-12-24-13-14-25(2,22)23)21-15-18(9-6-10-18)16-7-4-3-5-8-16/h3-5,7-8H,6,9-15H2,1-2H3,(H2,19,20,21)
InChIKeyWBYJMRJTEIMCPE-UHFFFAOYSA-N
XLogP1.33
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.33
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

2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111671461
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855857
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111614851
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 109470445
1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111522115
1-(2-methoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 75532561
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852754
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111578418
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855930
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111971903
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111406142

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine (CID 111671418) is 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine is C/N=C(\NCCOCCS(C)(=O)=O)NCC1(c2ccccc2)CCC1.
What is the InChIKey of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
The InChIKey is WBYJMRJTEIMCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-19-17(20-11-12-24-13-14-25(2,22)23)21-15-18(9-6-10-18)16-7-4-3-5-8-16/h3-5,7-8H,6,9-15H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine has a molecular weight of 367.52 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine is sourced from PubChem (CID 111671418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).