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

C20H28IN3O3 — CID 111217858

IUPAC1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCc1cccc(OC)c1O.I
InChIInChI=1S/C20H27N3O3.HI/c1-4-21-20(23-14-16-8-5-6-10-17(16)25-2)22-13-12-15-9-7-11-18(26-3)19(15)24;/h5-11,24H,4,12-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyYZYPWPTUNPIZPF-UHFFFAOYSA-N
MW485.37 g/mol
LogP3.33
Rot. Bonds8

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

1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111217858) has the molecular formula C20H28IN3O3 and a molecular weight of 485.37 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111217858
Molecular FormulaC20H28IN3O3
Molecular Weight485.37 g/mol
Exact Mass485.12
IUPAC Name1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCc1cccc(OC)c1O.I
InChIInChI=1S/C20H27N3O3.HI/c1-4-21-20(23-14-16-8-5-6-10-17(16)25-2)22-13-12-15-9-7-11-18(26-3)19(15)24;/h5-11,24H,4,12-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyYZYPWPTUNPIZPF-UHFFFAOYSA-N
XLogP3.33
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 53.33
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-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360996
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982732
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propylguanidine
CID 111228199
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351487
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339409
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980438
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260214
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373816
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194211
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111987476
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide
CID 111986218
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111215942

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111217858) is 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC)NCCc1cccc(OC)c1O.I.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YZYPWPTUNPIZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.HI/c1-4-21-20(23-14-16-8-5-6-10-17(16)25-2)22-13-12-15-9-7-11-18(26-3)19(15)24;/h5-11,24H,4,12-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 485.37 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111217858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).