1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide

C21H30IN3O3 — CID 111785270

IUPAC1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccccc1OC)NCCc1ccc(O)c(OC)c1.I
InChIInChI=1S/C21H29N3O3.HI/c1-4-22-21(24-14-12-17-7-5-6-8-19(17)26-2)23-13-11-16-9-10-18(25)20(15-16)27-3;/h5-10,15,25H,4,11-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyJEKBASLGIOUMKK-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.37
Rot. Bonds9

About 1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111785270) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111785270
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccccc1OC)NCCc1ccc(O)c(OC)c1.I
InChIInChI=1S/C21H29N3O3.HI/c1-4-22-21(24-14-12-17-7-5-6-8-19(17)26-2)23-13-11-16-9-10-18(25)20(15-16)27-3;/h5-10,15,25H,4,11-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyJEKBASLGIOUMKK-UHFFFAOYSA-N
XLogP3.37
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.37
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine
CID 111785985
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340973
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110913747
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110913748
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111782076
1-ethyl-2-[2-(2-methoxyphenyl)ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614344
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111396706
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111783186
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213336
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110996661
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111786870
1-ethyl-2-[2-(2-methoxyphenyl)ethyl]-3-prop-2-ynylguanidine
CID 136922921

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111785270) is 1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccccc1OC)NCCc1ccc(O)c(OC)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is JEKBASLGIOUMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-4-22-21(24-14-12-17-7-5-6-8-19(17)26-2)23-13-11-16-9-10-18(25)20(15-16)27-3;/h5-10,15,25H,4,11-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111785270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).