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

C21H35IN4OS — CID 111529488

IUPAC1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)NC1CCC(SC)C1.I
InChIInChI=1S/C21H34N4OS.HI/c1-4-22-21(24-17-8-9-20(12-17)27-3)23-14-16-10-11-25(15-16)18-6-5-7-19(13-18)26-2;/h5-7,13,16-17,20H,4,8-12,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyUOSQKFFEFXOSFQ-UHFFFAOYSA-N
MW518.51 g/mol
LogP3.98
Rot. Bonds7

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

1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111529488) has the molecular formula C21H35IN4OS and a molecular weight of 518.51 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111529488
Molecular FormulaC21H35IN4OS
Molecular Weight518.51 g/mol
Exact Mass518.16
IUPAC Name1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)NC1CCC(SC)C1.I
InChIInChI=1S/C21H34N4OS.HI/c1-4-22-21(24-17-8-9-20(12-17)27-3)23-14-16-10-11-25(15-16)18-6-5-7-19(13-18)26-2;/h5-7,13,16-17,20H,4,8-12,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyUOSQKFFEFXOSFQ-UHFFFAOYSA-N
XLogP3.98
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 53.98
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529067
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 109438697
1-butan-2-yl-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 110944522
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529006
N-[2-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927575
1-(3-butoxypropyl)-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111239132
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111393030
tert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886710
1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971133
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190491
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111982459
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111340741

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111529488) is 1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is UOSQKFFEFXOSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4OS.HI/c1-4-22-21(24-17-8-9-20(12-17)27-3)23-14-16-10-11-25(15-16)18-6-5-7-19(13-18)26-2;/h5-7,13,16-17,20H,4,8-12,14-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 518.51 g/mol, XLogP of 3.98, 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-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111529488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).