2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

C20H29IN4O3 — CID 111836192

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)NCCOc1cccnc1.I
InChIInChI=1S/C20H28N4O3.HI/c1-4-22-20(24-12-13-27-17-6-5-10-21-15-17)23-11-9-16-7-8-18(25-2)19(14-16)26-3;/h5-8,10,14-15H,4,9,11-13H2,1-3H3,(H2,22,23,24);1H
InChIKeyGOJLKHNZJMZHJH-UHFFFAOYSA-N
MW500.38 g/mol
LogP2.89
Rot. Bonds10

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

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (PubChem CID 111836192) has the molecular formula C20H29IN4O3 and a molecular weight of 500.38 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
PubChem CID111836192
Molecular FormulaC20H29IN4O3
Molecular Weight500.38 g/mol
Exact Mass500.13
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)NCCOc1cccnc1.I
InChIInChI=1S/C20H28N4O3.HI/c1-4-22-20(24-12-13-27-17-6-5-10-21-15-17)23-11-9-16-7-8-18(25-2)19(14-16)26-3;/h5-8,10,14-15H,4,9,11-13H2,1-3H3,(H2,22,23,24);1H
InChIKeyGOJLKHNZJMZHJH-UHFFFAOYSA-N
XLogP2.89
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 52.89
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'}

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005630
1-ethyl-3-(2-phenoxyethyl)-2-(2-pyridin-3-ylethyl)guanidine
CID 111006609
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005626
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111213404
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170026
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111203082
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028429
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111840133
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111213812
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-quinolin-8-ylethyl)guanidine
CID 111213985
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111214760
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978228

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (CID 111836192) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is CCN/C(=N\CCc1ccc(OC)c(OC)c1)NCCOc1cccnc1.I.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The InChIKey is GOJLKHNZJMZHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.HI/c1-4-22-20(24-12-13-27-17-6-5-10-21-15-17)23-11-9-16-7-8-18(25-2)19(14-16)26-3;/h5-8,10,14-15H,4,9,11-13H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 2.89, 10 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)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111836192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).