2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

C23H35IN4O3 — CID 111781183

IUPAC2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N(C)Cc1ccccc1)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C23H34N4O3.HI/c1-7-24-23(25-15-17(2)27(3)16-18-11-9-8-10-12-18)26-19-13-20(28-4)22(30-6)21(14-19)29-5;/h8-14,17H,7,15-16H2,1-6H3,(H2,24,25,26);1H
InChIKeyUDGJMWPSCCJOKM-UHFFFAOYSA-N
MW542.46 g/mol
LogP4.23
Rot. Bonds10

About 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111781183) has the molecular formula C23H35IN4O3 and a molecular weight of 542.46 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
PubChem CID111781183
Molecular FormulaC23H35IN4O3
Molecular Weight542.46 g/mol
Exact Mass542.18
IUPAC Name2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N(C)Cc1ccccc1)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C23H34N4O3.HI/c1-7-24-23(25-15-17(2)27(3)16-18-11-9-8-10-12-18)26-19-13-20(28-4)22(30-6)21(14-19)29-5;/h8-14,17H,7,15-16H2,1-6H3,(H2,24,25,26);1H
InChIKeyUDGJMWPSCCJOKM-UHFFFAOYSA-N
XLogP4.23
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 54.23
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

1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111781146
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111779079
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979312
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine
CID 111779424
3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111772475
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111792482
2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111810325
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111792462
3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111772476
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377404
1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110949069
1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376513

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (CID 111781183) is 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N(C)Cc1ccccc1)Nc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is UDGJMWPSCCJOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3.HI/c1-7-24-23(25-15-17(2)27(3)16-18-11-9-8-10-12-18)26-19-13-20(28-4)22(30-6)21(14-19)29-5;/h8-14,17H,7,15-16H2,1-6H3,(H2,24,25,26);1H.
What are the key properties of 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 542.46 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111781183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).