1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

C18H35IN4OS — CID 111528684

IUPAC1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(CC)N1CCCC1=O)NC1CCC(SC)C1.I
InChIInChI=1S/C18H34N4OS.HI/c1-4-15(22-12-6-7-17(22)23)10-11-20-18(19-5-2)21-14-8-9-16(13-14)24-3;/h14-16H,4-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyIXXWBMYNVVPIHI-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.23
Rot. Bonds8

About 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (PubChem CID 111528684) has the molecular formula C18H35IN4OS and a molecular weight of 482.48 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
PubChem CID111528684
Molecular FormulaC18H35IN4OS
Molecular Weight482.48 g/mol
Exact Mass482.16
IUPAC Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(CC)N1CCCC1=O)NC1CCC(SC)C1.I
InChIInChI=1S/C18H34N4OS.HI/c1-4-15(22-12-6-7-17(22)23)10-11-20-18(19-5-2)21-14-8-9-16(13-14)24-3;/h14-16H,4-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyIXXWBMYNVVPIHI-UHFFFAOYSA-N
XLogP3.23
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.23
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-cyclohexyl-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 110958793
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019276
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111920665
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528736
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529979
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-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373498
N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide
CID 111530760
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111529295
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530736
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine
CID 111529771

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (CID 111528684) is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is CCN/C(=N\CCC(CC)N1CCCC1=O)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The InChIKey is IXXWBMYNVVPIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4OS.HI/c1-4-15(22-12-6-7-17(22)23)10-11-20-18(19-5-2)21-14-8-9-16(13-14)24-3;/h14-16H,4-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide has a molecular weight of 482.48 g/mol, XLogP of 3.23, 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-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111528684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).