1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C18H37IN4S — CID 111528736

IUPAC1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NC1CCC(SC)C1.I
InChIInChI=1S/C18H36N4S.HI/c1-5-19-17(21-15-9-10-16(13-15)23-4)20-14-18(2,3)22-11-7-6-8-12-22;/h15-16H,5-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyXAXXACYMAFBNTO-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.71
Rot. Bonds6

About 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111528736) has the molecular formula C18H37IN4S and a molecular weight of 468.49 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111528736
Molecular FormulaC18H37IN4S
Molecular Weight468.49 g/mol
Exact Mass468.18
IUPAC Name1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NC1CCC(SC)C1.I
InChIInChI=1S/C18H36N4S.HI/c1-5-19-17(21-15-9-10-16(13-15)23-4)20-14-18(2,3)22-11-7-6-8-12-22;/h15-16H,5-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyXAXXACYMAFBNTO-UHFFFAOYSA-N
XLogP3.71
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.71
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 110988858
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529979
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-prop-2-ynylguanidine
CID 111321466
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111529295
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111320910
1-ethyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530043
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111982455
1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529897
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530736
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125239
1-cyclobutyl-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 119146336
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111528684

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111528736) is 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CCCCC1)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is XAXXACYMAFBNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4S.HI/c1-5-19-17(21-15-9-10-16(13-15)23-4)20-14-18(2,3)22-11-7-6-8-12-22;/h15-16H,5-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 468.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111528736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).