2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide

C21H39IN4O3 — CID 111946090

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)NCCCCOCC.I
InChIInChI=1S/C21H38N4O3.HI/c1-7-22-21(23-13-9-10-14-28-8-2)24-16-18(25(3)4)17-11-12-19(26-5)20(15-17)27-6;/h11-12,15,18H,7-10,13-14,16H2,1-6H3,(H2,22,23,24);1H
InChIKeyPLQAGIYLGFINER-UHFFFAOYSA-N
MW522.47 g/mol
LogP3.30
Rot. Bonds13

About 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide

2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (PubChem CID 111946090) has the molecular formula C21H39IN4O3 and a molecular weight of 522.47 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
PubChem CID111946090
Molecular FormulaC21H39IN4O3
Molecular Weight522.47 g/mol
Exact Mass522.21
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)NCCCCOCC.I
InChIInChI=1S/C21H38N4O3.HI/c1-7-22-21(23-13-9-10-14-28-8-2)24-16-18(25(3)4)17-11-12-19(26-5)20(15-17)27-6;/h11-12,15,18H,7-10,13-14,16H2,1-6H3,(H2,22,23,24);1H
InChIKeyPLQAGIYLGFINER-UHFFFAOYSA-N
XLogP3.30
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;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-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897138
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111650617
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339021
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110981899
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235161
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111533186
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138456
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189618
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine
CID 111379462
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405307
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963483
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111224286

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (CID 111946090) is 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)NCCCCOCC.I.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The InChIKey is PLQAGIYLGFINER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3.HI/c1-7-22-21(23-13-9-10-14-28-8-2)24-16-18(25(3)4)17-11-12-19(26-5)20(15-17)27-6;/h11-12,15,18H,7-10,13-14,16H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide has a molecular weight of 522.47 g/mol, XLogP of 3.30, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111946090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).