2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C19H32IN3O3S — CID 111982470

IUPAC2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)NC1CCC(SC)C1.I
InChIInChI=1S/C19H31N3O3S.HI/c1-5-20-19(22-14-6-7-17(10-14)26-4)21-12-18(23)13-8-15(24-2)11-16(9-13)25-3;/h8-9,11,14,17-18,23H,5-7,10,12H2,1-4H3,(H2,20,21,22);1H
InChIKeyLEBJROBIIYHHDT-UHFFFAOYSA-N
MW509.45 g/mol
LogP3.19
Rot. Bonds8

About 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111982470) has the molecular formula C19H32IN3O3S and a molecular weight of 509.45 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111982470
Molecular FormulaC19H32IN3O3S
Molecular Weight509.45 g/mol
Exact Mass509.12
IUPAC Name2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)NC1CCC(SC)C1.I
InChIInChI=1S/C19H31N3O3S.HI/c1-5-20-19(22-14-6-7-17(10-14)26-4)21-12-18(23)13-8-15(24-2)11-16(9-13)25-3;/h8-9,11,14,17-18,23H,5-7,10,12H2,1-4H3,(H2,20,21,22);1H
InChIKeyLEBJROBIIYHHDT-UHFFFAOYSA-N
XLogP3.19
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-2-(3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111982459
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111996782
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529143
1-(1-cyclopentylpiperidin-4-yl)-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111990898
methyl 4-[[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111992576
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530268
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529897
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111529862
1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111759520
1-(1-benzylpiperidin-4-yl)-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111548873
2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111528222

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111982470) is 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)NC1CCC(SC)C1.I.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is LEBJROBIIYHHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S.HI/c1-5-20-19(22-14-6-7-17(10-14)26-4)21-12-18(23)13-8-15(24-2)11-16(9-13)25-3;/h8-9,11,14,17-18,23H,5-7,10,12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 509.45 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111982470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).