2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

C17H22IN3O2 — CID 111044251

IUPAC2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCCOc1ccccc1C/N=C(\N)Nc1cccc(OC)c1.I
InChIInChI=1S/C17H21N3O2.HI/c1-3-22-16-10-5-4-7-13(16)12-19-17(18)20-14-8-6-9-15(11-14)21-2;/h4-11H,3,12H2,1-2H3,(H3,18,19,20);1H
InChIKeySHZJNTKCBOUHAG-UHFFFAOYSA-N
MW427.29 g/mol
LogP3.64
Rot. Bonds6

About 2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111044251) has the molecular formula C17H22IN3O2 and a molecular weight of 427.29 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111044251
Molecular FormulaC17H22IN3O2
Molecular Weight427.29 g/mol
Exact Mass427.08
IUPAC Name2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCCOc1ccccc1C/N=C(\N)Nc1cccc(OC)c1.I
InChIInChI=1S/C17H21N3O2.HI/c1-3-22-16-10-5-4-7-13(16)12-19-17(18)20-14-8-6-9-15(11-14)21-2;/h4-11H,3,12H2,1-2H3,(H3,18,19,20);1H
InChIKeySHZJNTKCBOUHAG-UHFFFAOYSA-N
XLogP3.64
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.64
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-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111076988
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111083964
2-[(2-ethoxyphenyl)methyl]-1-phenylguanidine
CID 110918169
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111809159
2-[[2-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111053898
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044309
1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111036630
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine
CID 111044310
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111813337
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111068545

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111044251) is 2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is CCOc1ccccc1C/N=C(\N)Nc1cccc(OC)c1.I.
What is the InChIKey of 2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is SHZJNTKCBOUHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.HI/c1-3-22-16-10-5-4-7-13(16)12-19-17(18)20-14-8-6-9-15(11-14)21-2;/h4-11H,3,12H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 427.29 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111044251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).