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

C17H24IN3O2S — CID 111351487

IUPAC1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCCc1cccs1.I
InChIInChI=1S/C17H23N3O2S.HI/c1-3-18-17(19-10-9-14-7-5-11-23-14)20-12-13-6-4-8-15(22-2)16(13)21;/h4-8,11,21H,3,9-10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyOUHNGBZQRJNULT-UHFFFAOYSA-N
MW461.37 g/mol
LogP3.38
Rot. Bonds7

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

1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111351487) has the molecular formula C17H24IN3O2S and a molecular weight of 461.37 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111351487
Molecular FormulaC17H24IN3O2S
Molecular Weight461.37 g/mol
Exact Mass461.06
IUPAC Name1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCCc1cccs1.I
InChIInChI=1S/C17H23N3O2S.HI/c1-3-18-17(19-10-9-14-7-5-11-23-14)20-12-13-6-4-8-15(22-2)16(13)21;/h4-8,11,21H,3,9-10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyOUHNGBZQRJNULT-UHFFFAOYSA-N
XLogP3.38
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349604
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260214
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-propylguanidine
CID 111228199
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215544
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360996
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257653
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982732
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111987476
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide
CID 111986218
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111215942
1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 110966714

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111351487) is 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1O)NCCc1cccs1.I.
What is the InChIKey of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is OUHNGBZQRJNULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S.HI/c1-3-18-17(19-10-9-14-7-5-11-23-14)20-12-13-6-4-8-15(22-2)16(13)21;/h4-8,11,21H,3,9-10,12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 461.37 g/mol, XLogP of 3.38, 7 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-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111351487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).