1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C21H31IN4O3 — CID 111191035

IUPAC1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccccn1)NCCc1ccc(OC)c(OC)c1OC.I
InChIInChI=1S/C21H30N4O3.HI/c1-5-22-21(25-15-12-17-8-6-7-13-23-17)24-14-11-16-9-10-18(26-2)20(28-4)19(16)27-3;/h6-10,13H,5,11-12,14-15H2,1-4H3,(H2,22,24,25);1H
InChIKeyADPJRUCRNJOIHI-UHFFFAOYSA-N
MW514.41 g/mol
LogP3.07
Rot. Bonds10

About 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111191035) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111191035
Molecular FormulaC21H31IN4O3
Molecular Weight514.41 g/mol
Exact Mass514.14
IUPAC Name1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccccn1)NCCc1ccc(OC)c(OC)c1OC.I
InChIInChI=1S/C21H30N4O3.HI/c1-5-22-21(25-15-12-17-8-6-7-13-23-17)24-14-11-16-9-10-18(26-2)20(28-4)19(16)27-3;/h6-10,13H,5,11-12,14-15H2,1-4H3,(H2,22,24,25);1H
InChIKeyADPJRUCRNJOIHI-UHFFFAOYSA-N
XLogP3.07
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 53.07
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'}

Analyze 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]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-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111192179
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194211
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110935047
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111782076
1-ethyl-2-(3-phenylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111198420
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111169429
1,3-diethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 86777068
1-ethyl-3-(2-phenoxyethyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111004677
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111636430
2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110952276
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111194200

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111191035) is 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccccn1)NCCc1ccc(OC)c(OC)c1OC.I.
What is the InChIKey of 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is ADPJRUCRNJOIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-5-22-21(25-15-12-17-8-6-7-13-23-17)24-14-11-16-9-10-18(26-2)20(28-4)19(16)27-3;/h6-10,13H,5,11-12,14-15H2,1-4H3,(H2,22,24,25);1H.
What are the key properties of 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111191035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).