3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C22H32IN3O4 — CID 111273186

IUPAC3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C22H31N3O4.HI/c1-6-23-22(25(2)12-13-29-18-10-8-7-9-11-18)24-16-17-14-19(26-3)21(28-5)20(15-17)27-4;/h7-11,14-15H,6,12-13,16H2,1-5H3,(H,23,24);1H
InChIKeyPWJOJFZGNQXMKL-UHFFFAOYSA-N
MW529.42 g/mol
LogP3.81
Rot. Bonds10

About 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111273186) has the molecular formula C22H32IN3O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111273186
Molecular FormulaC22H32IN3O4
Molecular Weight529.42 g/mol
Exact Mass529.14
IUPAC Name3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C22H31N3O4.HI/c1-6-23-22(25(2)12-13-29-18-10-8-7-9-11-18)24-16-17-14-19(26-3)21(28-5)20(15-17)27-4;/h7-11,14-15H,6,12-13,16H2,1-5H3,(H,23,24);1H
InChIKeyPWJOJFZGNQXMKL-UHFFFAOYSA-N
XLogP3.81
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
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

1,2-dimethyl-1-(2-phenoxyethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111273421
3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111273249
3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111419014
N-[3-[[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]methyl]phenyl]acetamide
CID 111273983
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111306643
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111273137
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111419554
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine
CID 111308092
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111273724
N-benzyl-2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]acetamide
CID 111273935
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273436
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111273186) is 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)N(C)CCOc1ccccc1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PWJOJFZGNQXMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4.HI/c1-6-23-22(25(2)12-13-29-18-10-8-7-9-11-18)24-16-17-14-19(26-3)21(28-5)20(15-17)27-4;/h7-11,14-15H,6,12-13,16H2,1-5H3,(H,23,24);1H.
What are the key properties of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 529.42 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111273186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).