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

C23H34IN3O5 — CID 111980234

IUPAC2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C23H33N3O5.HI/c1-7-24-23(26(2)15-16-8-9-18(28-3)13-22(16)31-6)25-14-21(27)17-10-19(29-4)12-20(11-17)30-5;/h8-13,21,27H,7,14-15H2,1-6H3,(H,24,25);1H
InChIKeyRKKXFEBRTKVGRY-UHFFFAOYSA-N
MW559.45 g/mol
LogP3.47
Rot. Bonds10

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

2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111980234) 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111980234
Molecular FormulaC23H34IN3O5
Molecular Weight559.45 g/mol
Exact Mass559.15
IUPAC Name2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C23H33N3O5.HI/c1-7-24-23(26(2)15-16-8-9-18(28-3)13-22(16)31-6)25-14-21(27)17-10-19(29-4)12-20(11-17)30-5;/h8-13,21,27H,7,14-15H2,1-6H3,(H,24,25);1H
InChIKeyRKKXFEBRTKVGRY-UHFFFAOYSA-N
XLogP3.47
TPSA84.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.45
LogP ≤ 53.47
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

3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111980168
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111980216
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111981844
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine
CID 111297347
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine
CID 111296567
methyl 3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111297238
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111296545
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307206
3-ethyl-1-[(3-fluorophenyl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 111980186
1-[(2,4-dimethoxyphenyl)methyl]-2-(3-ethoxypropyl)-3-ethyl-1-methylguanidine
CID 111296071
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111296436
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
CID 111297281

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111980234) is 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is RKKXFEBRTKVGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5.HI/c1-7-24-23(26(2)15-16-8-9-18(28-3)13-22(16)31-6)25-14-21(27)17-10-19(29-4)12-20(11-17)30-5;/h8-13,21,27H,7,14-15H2,1-6H3,(H,24,25);1H.
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 559.45 g/mol, XLogP of 3.47, 10 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111980234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).