3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide

C23H34IN3O4 — CID 111419554

IUPAC3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N(C)CCOc1ccccc1C.I
InChIInChI=1S/C23H33N3O4.HI/c1-5-24-23(26(3)12-14-29-20-9-7-6-8-18(20)2)25-17-19-10-11-21(30-15-13-27)22(16-19)28-4;/h6-11,16,27H,5,12-15,17H2,1-4H3,(H,24,25);1H
InChIKeyJDJJQWVFSLRXML-UHFFFAOYSA-N
MW543.45 g/mol
LogP3.47
Rot. Bonds11

About 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide

3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111419554) has the molecular formula C23H34IN3O4 and a molecular weight of 543.45 g/mol. Its IUPAC name is 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111419554
Molecular FormulaC23H34IN3O4
Molecular Weight543.45 g/mol
Exact Mass543.16
IUPAC Name3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N(C)CCOc1ccccc1C.I
InChIInChI=1S/C23H33N3O4.HI/c1-5-24-23(26(3)12-14-29-20-9-7-6-8-18(20)2)25-17-19-10-11-21(30-15-13-27)22(16-19)28-4;/h6-11,16,27H,5,12-15,17H2,1-4H3,(H,24,25);1H
InChIKeyJDJJQWVFSLRXML-UHFFFAOYSA-N
XLogP3.47
TPSA75.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
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

3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286615
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine
CID 111308092
1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine
CID 111274673
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299611
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide
CID 111367926
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide
CID 111287756
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-1-methylguanidine
CID 111241693
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111273186
3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine
CID 111066693
3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111419014
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949461
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243541

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111419554) is 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N(C)CCOc1ccccc1C.I.
What is the InChIKey of 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is JDJJQWVFSLRXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4.HI/c1-5-24-23(26(3)12-14-29-20-9-7-6-8-18(20)2)25-17-19-10-11-21(30-15-13-27)22(16-19)28-4;/h6-11,16,27H,5,12-15,17H2,1-4H3,(H,24,25);1H.
What are the key properties of 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide?
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 543.45 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111419554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).