1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide

C19H32IN3OS — CID 111998808

IUPAC1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NC1CCC(SCC)C1.I
InChIInChI=1S/C19H31N3OS.HI/c1-3-20-19(22-16-10-11-18(13-16)24-4-2)21-14-17(23)12-15-8-6-5-7-9-15;/h5-9,16-18,23H,3-4,10-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyJXJJDYGYVMNLCX-UHFFFAOYSA-N
MW477.46 g/mol
LogP3.44
Rot. Bonds8

About 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111998808) has the molecular formula C19H32IN3OS and a molecular weight of 477.46 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
PubChem CID111998808
Molecular FormulaC19H32IN3OS
Molecular Weight477.46 g/mol
Exact Mass477.13
IUPAC Name1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NC1CCC(SCC)C1.I
InChIInChI=1S/C19H31N3OS.HI/c1-3-20-19(22-16-10-11-18(13-16)24-4-2)21-14-17(23)12-15-8-6-5-7-9-15;/h5-9,16-18,23H,3-4,10-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyJXJJDYGYVMNLCX-UHFFFAOYSA-N
XLogP3.44
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.44
H-Bond Donors ≤ 53
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-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529682
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111992220
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111985512
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111996782
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111994414
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111994194
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992624
1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111993968
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine;hydroiodide
CID 111997204
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine
CID 111993761
1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111997383
1-cyclopropyl-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide
CID 110989018

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide (CID 111998808) is 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)Cc1ccccc1)NC1CCC(SCC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is JXJJDYGYVMNLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS.HI/c1-3-20-19(22-16-10-11-18(13-16)24-4-2)21-14-17(23)12-15-8-6-5-7-9-15;/h5-9,16-18,23H,3-4,10-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 477.46 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111998808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).