1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

C18H38N4O2S — CID 111127697

IUPAC1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCCCC(CC)C/N=C(\NCC)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H38N4O2S/c1-5-8-9-16(6-2)14-20-18(19-7-3)21-15-17-10-12-22(13-11-17)25(4,23)24/h16-17H,5-15H2,1-4H3,(H2,19,20,21)
InChIKeyRHERTOJJVOKXFS-UHFFFAOYSA-N
MW374.60 g/mol
LogP2.43
Rot. Bonds10

About 1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 111127697) has the molecular formula C18H38N4O2S and a molecular weight of 374.60 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID111127697
Molecular FormulaC18H38N4O2S
Molecular Weight374.60 g/mol
Exact Mass374.27
IUPAC Name1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCCCC(CC)C/N=C(\NCC)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H38N4O2S/c1-5-8-9-16(6-2)14-20-18(19-7-3)21-15-17-10-12-22(13-11-17)25(4,23)24/h16-17H,5-15H2,1-4H3,(H2,19,20,21)
InChIKeyRHERTOJJVOKXFS-UHFFFAOYSA-N
XLogP2.43
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.60
LogP ≤ 52.43
H-Bond Donors ≤ 52
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-ethylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111985580
1-ethyl-2-(2-ethylbutyl)-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111891554
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111677829
1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111127604
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111682326
2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395907
1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111890722
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111659182
1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928756
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111007726
1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111160966
1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111162003

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 111127697) is 1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is CCCCC(CC)C/N=C(\NCC)NCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is RHERTOJJVOKXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O2S/c1-5-8-9-16(6-2)14-20-18(19-7-3)21-15-17-10-12-22(13-11-17)25(4,23)24/h16-17H,5-15H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 374.60 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111127697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).