1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine

C18H28ClN3OS — CID 111966137

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCC1SCC)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H28ClN3OS/c1-3-20-17(21-12-10-14-5-7-15(19)8-6-14)22-13-18(23)11-9-16(18)24-4-2/h5-8,16,23H,3-4,9-13H2,1-2H3,(H2,20,21,22)
InChIKeyNUHUQARUODHKHD-UHFFFAOYSA-N
MW369.96 g/mol
LogP3.08
Rot. Bonds8

About 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine (PubChem CID 111966137) has the molecular formula C18H28ClN3OS and a molecular weight of 369.96 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
PubChem CID111966137
Molecular FormulaC18H28ClN3OS
Molecular Weight369.96 g/mol
Exact Mass369.16
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCC1SCC)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H28ClN3OS/c1-3-20-17(21-12-10-14-5-7-15(19)8-6-14)22-13-18(23)11-9-16(18)24-4-2/h5-8,16,23H,3-4,9-13H2,1-2H3,(H2,20,21,22)
InChIKeyNUHUQARUODHKHD-UHFFFAOYSA-N
XLogP3.08
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.96
LogP ≤ 53.08
H-Bond Donors ≤ 53
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

1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111966087
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
CID 111966153
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine
CID 111197048
1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111966478
1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111966112
1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111966203
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111196936
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111197280
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111196350
1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111196363
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111197152
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111197240

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine (CID 111966137) is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine is CCN/C(=N\CC1(O)CCC1SCC)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine?
The InChIKey is NUHUQARUODHKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3OS/c1-3-20-17(21-12-10-14-5-7-15(19)8-6-14)22-13-18(23)11-9-16(18)24-4-2/h5-8,16,23H,3-4,9-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine?
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine has a molecular weight of 369.96 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine is sourced from PubChem (CID 111966137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).