1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C17H24IN3OS — CID 111260214

IUPAC1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCCc1ccccc1OC.I
InChIInChI=1S/C17H23N3OS.HI/c1-3-18-17(20-13-15-8-6-12-22-15)19-11-10-14-7-4-5-9-16(14)21-2;/h4-9,12H,3,10-11,13H2,1-2H3,(H2,18,19,20);1H
InChIKeyGDXMVEBDWWKINP-UHFFFAOYSA-N
MW445.37 g/mol
LogP3.67
Rot. Bonds7

About 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111260214) has the molecular formula C17H24IN3OS and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111260214
Molecular FormulaC17H24IN3OS
Molecular Weight445.37 g/mol
Exact Mass445.07
IUPAC Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCCc1ccccc1OC.I
InChIInChI=1S/C17H23N3OS.HI/c1-3-18-17(20-13-15-8-6-12-22-15)19-11-10-14-7-4-5-9-16(14)21-2;/h4-9,12H,3,10-11,13H2,1-2H3,(H2,18,19,20);1H
InChIKeyGDXMVEBDWWKINP-UHFFFAOYSA-N
XLogP3.67
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 53.67
H-Bond Donors ≤ 52
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-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215544
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351487
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349604
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217858
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111965626
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260212
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111215942
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339717
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400
1-ethyl-3-[2-(2-methoxyphenyl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257482
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111339518

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111260214) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)NCCc1ccccc1OC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is GDXMVEBDWWKINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS.HI/c1-3-18-17(20-13-15-8-6-12-22-15)19-11-10-14-7-4-5-9-16(14)21-2;/h4-9,12H,3,10-11,13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 445.37 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111260214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).