1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

C22H30N4OS — CID 111529633

IUPAC1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCc2ccccn2)cc1)NC1CCC(SC)C1
InChIInChI=1S/C22H30N4OS/c1-3-23-22(26-18-9-12-21(14-18)28-2)25-15-17-7-10-20(11-8-17)27-16-19-6-4-5-13-24-19/h4-8,10-11,13,18,21H,3,9,12,14-16H2,1-2H3,(H2,23,25,26)
InChIKeyAFFVGZBZHVBAKT-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.00
Rot. Bonds8

About 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111529633) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111529633
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCc2ccccn2)cc1)NC1CCC(SC)C1
InChIInChI=1S/C22H30N4OS/c1-3-23-22(26-18-9-12-21(14-18)28-2)25-15-17-7-10-20(11-8-17)27-16-19-6-4-5-13-24-19/h4-8,10-11,13,18,21H,3,9,12,14-16H2,1-2H3,(H2,23,25,26)
InChIKeyAFFVGZBZHVBAKT-UHFFFAOYSA-N
XLogP4.00
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.00
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-cyclopropyl-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110987663
1-cyclopentyl-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110989574
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529668
1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110956861
1-ethyl-3-prop-2-enyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110979568
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine
CID 111529147
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530302
1-ethyl-3-(2-phenylethyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111135382
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528549
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529456

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111529633) is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCc2ccccn2)cc1)NC1CCC(SC)C1.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is AFFVGZBZHVBAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-3-23-22(26-18-9-12-21(14-18)28-2)25-15-17-7-10-20(11-8-17)27-16-19-6-4-5-13-24-19/h4-8,10-11,13,18,21H,3,9,12,14-16H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 398.58 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111529633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).