1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C19H32IN3O2S — CID 111529682

IUPAC1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCc1ccccc1)NC1CCC(SC)C1.I
InChIInChI=1S/C19H31N3O2S.HI/c1-3-20-19(22-16-9-10-18(11-16)25-2)21-12-17(23)14-24-13-15-7-5-4-6-8-15;/h4-8,16-18,23H,3,9-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyJYJCECKAYSZOPV-UHFFFAOYSA-N
MW493.46 g/mol
LogP3.02
Rot. Bonds9

About 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111529682) has the molecular formula C19H32IN3O2S and a molecular weight of 493.46 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111529682
Molecular FormulaC19H32IN3O2S
Molecular Weight493.46 g/mol
Exact Mass493.13
IUPAC Name1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCc1ccccc1)NC1CCC(SC)C1.I
InChIInChI=1S/C19H31N3O2S.HI/c1-3-20-19(22-16-9-10-18(11-16)25-2)21-12-17(23)14-24-13-15-7-5-4-6-8-15;/h4-8,16-18,23H,3,9-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyJYJCECKAYSZOPV-UHFFFAOYSA-N
XLogP3.02
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
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-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111998808
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111017379
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529668
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000790
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111189172
2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528172
1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529897
1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 110964785
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine
CID 111529147
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 109457527
1-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111151842

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111529682) is 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\CC(O)COCc1ccccc1)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is JYJCECKAYSZOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S.HI/c1-3-20-19(22-16-9-10-18(11-16)25-2)21-12-17(23)14-24-13-15-7-5-4-6-8-15;/h4-8,16-18,23H,3,9-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 493.46 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111529682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).