2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide

C23H34IN3O5 — CID 111981844

IUPAC2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N(C)CCOc1ccc(OC)cc1.I
InChIInChI=1S/C23H33N3O5.HI/c1-6-24-23(26(2)11-12-31-19-9-7-18(28-3)8-10-19)25-16-22(27)17-13-20(29-4)15-21(14-17)30-5;/h7-10,13-15,22,27H,6,11-12,16H2,1-5H3,(H,24,25);1H
InChIKeyTYPMPYFTQDIEGZ-UHFFFAOYSA-N
MW559.45 g/mol
LogP3.34
Rot. Bonds11

About 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide

2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide (PubChem CID 111981844) has the molecular formula C23H34IN3O5 and a molecular weight of 559.45 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
PubChem CID111981844
Molecular FormulaC23H34IN3O5
Molecular Weight559.45 g/mol
Exact Mass559.15
IUPAC Name2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N(C)CCOc1ccc(OC)cc1.I
InChIInChI=1S/C23H33N3O5.HI/c1-6-24-23(26(2)11-12-31-19-9-7-18(28-3)8-10-19)25-16-22(27)17-13-20(29-4)15-21(14-17)30-5;/h7-10,13-15,22,27H,6,11-12,16H2,1-5H3,(H,24,25);1H
InChIKeyTYPMPYFTQDIEGZ-UHFFFAOYSA-N
XLogP3.34
TPSA84.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111980234
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111980216
3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine
CID 111419085
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine
CID 111308452
3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine
CID 111363625
3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274520
3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111980168
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide
CID 111419208
3-ethyl-1-[(3-fluorophenyl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 111980186
3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423177
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111363493
N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide
CID 111273291

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide (CID 111981844) is 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N(C)CCOc1ccc(OC)cc1.I.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide?
The InChIKey is TYPMPYFTQDIEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5.HI/c1-6-24-23(26(2)11-12-31-19-9-7-18(28-3)8-10-19)25-16-22(27)17-13-20(29-4)15-21(14-17)30-5;/h7-10,13-15,22,27H,6,11-12,16H2,1-5H3,(H,24,25);1H.
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide?
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 559.45 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111981844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).