1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C19H26IN3O2S — CID 111373816

IUPAC1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCCSc1ccccc1.I
InChIInChI=1S/C19H25N3O2S.HI/c1-3-20-19(21-12-13-25-16-9-5-4-6-10-16)22-14-15-8-7-11-17(24-2)18(15)23;/h4-11,23H,3,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyOZMGSRZMMUTNCJ-UHFFFAOYSA-N
MW487.41 g/mol
LogP3.87
Rot. Bonds8

About 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111373816) has the molecular formula C19H26IN3O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111373816
Molecular FormulaC19H26IN3O2S
Molecular Weight487.41 g/mol
Exact Mass487.08
IUPAC Name1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCCSc1ccccc1.I
InChIInChI=1S/C19H25N3O2S.HI/c1-3-20-19(21-12-13-25-16-9-5-4-6-10-16)22-14-15-8-7-11-17(24-2)18(15)23;/h4-11,23H,3,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyOZMGSRZMMUTNCJ-UHFFFAOYSA-N
XLogP3.87
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyphenyl)methyl]-3-propylguanidine
CID 111228199
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111987476
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217858
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343504
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111011168
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360996
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide
CID 111986218
1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 110966714
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111218141
2-[[N'-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769682
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111393334
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125160

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111373816) is 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1O)NCCSc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is OZMGSRZMMUTNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S.HI/c1-3-20-19(21-12-13-25-16-9-5-4-6-10-16)22-14-15-8-7-11-17(24-2)18(15)23;/h4-11,23H,3,12-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 487.41 g/mol, XLogP of 3.87, 8 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-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111373816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).