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

C22H32IN3O3 — CID 111980216

IUPAC2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C22H31N3O3.HI/c1-6-23-22(25(3)15-17-9-7-16(2)8-10-17)24-14-21(26)18-11-19(27-4)13-20(12-18)28-5;/h7-13,21,26H,6,14-15H2,1-5H3,(H,23,24);1H
InChIKeyFDMBRYRTFFMTIR-UHFFFAOYSA-N
MW513.42 g/mol
LogP3.76
Rot. Bonds8

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

2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111980216) has the molecular formula C22H32IN3O3 and a molecular weight of 513.42 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111980216
Molecular FormulaC22H32IN3O3
Molecular Weight513.42 g/mol
Exact Mass513.15
IUPAC Name2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C22H31N3O3.HI/c1-6-23-22(25(3)15-17-9-7-16(2)8-10-17)24-14-21(26)18-11-19(27-4)13-20(12-18)28-5;/h7-13,21,26H,6,14-15H2,1-5H3,(H,23,24);1H
InChIKeyFDMBRYRTFFMTIR-UHFFFAOYSA-N
XLogP3.76
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111981844
3-ethyl-1-[(3-fluorophenyl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 111980186
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307206
2,3-diethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288888
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine
CID 111982039
3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111980168
3-ethyl-2-(2-methoxyethyl)-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289253
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526
3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423177
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272960
2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271274

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111980216) is 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N(C)Cc1ccc(C)cc1.I.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is FDMBRYRTFFMTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.HI/c1-6-23-22(25(3)15-17-9-7-16(2)8-10-17)24-14-21(26)18-11-19(27-4)13-20(12-18)28-5;/h7-13,21,26H,6,14-15H2,1-5H3,(H,23,24);1H.
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111980216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).