1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine

C17H27N3OS — CID 111529147

IUPAC1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCOc1ccccc1)NC1CCC(SC)C1
InChIInChI=1S/C17H27N3OS/c1-3-18-17(20-14-9-10-16(13-14)22-2)19-11-12-21-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H2,18,19,20)
InChIKeyIJCFBBYLSHHVGG-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.90
Rot. Bonds7

About 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine

1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine (PubChem CID 111529147) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine
PubChem CID111529147
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCOc1ccccc1)NC1CCC(SC)C1
InChIInChI=1S/C17H27N3OS/c1-3-18-17(20-14-9-10-16(13-14)22-2)19-11-12-21-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H2,18,19,20)
InChIKeyIJCFBBYLSHHVGG-UHFFFAOYSA-N
XLogP2.90
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529386
2-[2-(2-ethoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530869
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530706
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528613
2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528172
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530313
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111529633
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111527898
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529873
1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111005110
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111982459

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine (CID 111529147) is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine is CCN/C(=N\CCOc1ccccc1)NC1CCC(SC)C1.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine?
The InChIKey is IJCFBBYLSHHVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-3-18-17(20-14-9-10-16(13-14)22-2)19-11-12-21-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine?
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine has a molecular weight of 321.49 g/mol, XLogP of 2.90, 7 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-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111529147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).