1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine

C21H34N4OS — CID 111529067

IUPAC1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CC1CCN(c2ccccc2OC)C1)NC1CCC(SC)C1
InChIInChI=1S/C21H34N4OS/c1-4-22-21(24-17-9-10-18(13-17)27-3)23-14-16-11-12-25(15-16)19-7-5-6-8-20(19)26-2/h5-8,16-18H,4,9-15H2,1-3H3,(H2,22,23,24)
InChIKeyKIEWBFISICWUMN-UHFFFAOYSA-N
MW390.60 g/mol
LogP3.36
Rot. Bonds7

About 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine

1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111529067) has the molecular formula C21H34N4OS and a molecular weight of 390.60 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111529067
Molecular FormulaC21H34N4OS
Molecular Weight390.60 g/mol
Exact Mass390.25
IUPAC Name1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CC1CCN(c2ccccc2OC)C1)NC1CCC(SC)C1
InChIInChI=1S/C21H34N4OS/c1-4-22-21(24-17-9-10-18(13-17)27-3)23-14-16-11-12-25(15-16)19-7-5-6-8-20(19)26-2/h5-8,16-18H,4,9-15H2,1-3H3,(H2,22,23,24)
InChIKeyKIEWBFISICWUMN-UHFFFAOYSA-N
XLogP3.36
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529488
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109441448
1-butyl-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111151684
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474899
1-(3-ethoxypropyl)-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111222955
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529006
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971815
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529083
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529873
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109462526
N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984193
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932441

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111529067) is 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is CCN/C(=N\CC1CCN(c2ccccc2OC)C1)NC1CCC(SC)C1.
What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is KIEWBFISICWUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4OS/c1-4-22-21(24-17-9-10-18(13-17)27-3)23-14-16-11-12-25(15-16)19-7-5-6-8-20(19)26-2/h5-8,16-18H,4,9-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 390.60 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111529067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).