1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine

C17H34N4S — CID 111529295

IUPAC1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\CCCCN1CCCC1)NC1CCC(SC)C1
InChIInChI=1S/C17H34N4S/c1-3-18-17(20-15-8-9-16(14-15)22-2)19-10-4-5-11-21-12-6-7-13-21/h15-16H,3-14H2,1-2H3,(H2,18,19,20)
InChIKeyQNUPZJQKHBMODW-UHFFFAOYSA-N
MW326.55 g/mol
LogP2.70
Rot. Bonds8

About 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine

1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111529295) has the molecular formula C17H34N4S and a molecular weight of 326.55 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111529295
Molecular FormulaC17H34N4S
Molecular Weight326.55 g/mol
Exact Mass326.25
IUPAC Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\CCCCN1CCCC1)NC1CCC(SC)C1
InChIInChI=1S/C17H34N4S/c1-3-18-17(20-15-8-9-16(14-15)22-2)19-10-4-5-11-21-12-6-7-13-21/h15-16H,3-14H2,1-2H3,(H2,18,19,20)
InChIKeyQNUPZJQKHBMODW-UHFFFAOYSA-N
XLogP2.70
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529300
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530688
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530294
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530736
1-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530041
1-ethyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530043
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530391
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111528214
1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530743
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529979
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109439917
1-cyclopentyl-3-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 110990407

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine (CID 111529295) is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine is CCN/C(=N\CCCCN1CCCC1)NC1CCC(SC)C1.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is QNUPZJQKHBMODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4S/c1-3-18-17(20-15-8-9-16(14-15)22-2)19-10-4-5-11-21-12-6-7-13-21/h15-16H,3-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine?
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 326.55 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111529295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).