1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine

C18H36N4S — CID 111529979

IUPAC1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCCC1)NC1CCC(SC)C1
InChIInChI=1S/C18H36N4S/c1-5-19-18(21-15-8-9-16(12-15)23-4)20-13-17(14(2)3)22-10-6-7-11-22/h14-17H,5-13H2,1-4H3,(H2,19,20,21)
InChIKeySZKHDVDXTGYTLX-UHFFFAOYSA-N
MW340.58 g/mol
LogP2.95
Rot. Bonds7

About 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine

1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111529979) has the molecular formula C18H36N4S and a molecular weight of 340.58 g/mol. Its IUPAC name is 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111529979
Molecular FormulaC18H36N4S
Molecular Weight340.58 g/mol
Exact Mass340.27
IUPAC Name1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCCC1)NC1CCC(SC)C1
InChIInChI=1S/C18H36N4S/c1-5-19-18(21-15-8-9-16(12-15)23-4)20-13-17(14(2)3)22-10-6-7-11-22/h14-17H,5-13H2,1-4H3,(H2,19,20,21)
InChIKeySZKHDVDXTGYTLX-UHFFFAOYSA-N
XLogP2.95
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.58
LogP ≤ 52.95
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-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529212
1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529897
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529215
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111529295
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528736
1-ethyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530043
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530736
1-cyclohexyl-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110959191
1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530743
1-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530041
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343670
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529300

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111529979) is 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine is CCN/C(=N\CC(C(C)C)N1CCCC1)NC1CCC(SC)C1.
What is the InChIKey of 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is SZKHDVDXTGYTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4S/c1-5-19-18(21-15-8-9-16(12-15)23-4)20-13-17(14(2)3)22-10-6-7-11-22/h14-17H,5-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine?
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 340.58 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111529979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).