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

C20H28IN3O2 — CID 111360996

IUPAC1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)NCCc1cccc(OC)c1O.I
InChIInChI=1S/C20H27N3O2.HI/c1-4-21-20(23-14-17-9-6-5-8-15(17)2)22-13-12-16-10-7-11-18(25-3)19(16)24;/h5-11,24H,4,12-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyXFRIWPCQULVHOA-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.63
Rot. Bonds7

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

1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111360996) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111360996
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)NCCc1cccc(OC)c1O.I
InChIInChI=1S/C20H27N3O2.HI/c1-4-21-20(23-14-17-9-6-5-8-15(17)2)22-13-12-16-10-7-11-18(25-3)19(16)24;/h5-11,24H,4,12-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyXFRIWPCQULVHOA-UHFFFAOYSA-N
XLogP3.63
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217858
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
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980438
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
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339409
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-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394705
1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 110966714

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111360996) is 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1C)NCCc1cccc(OC)c1O.I.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XFRIWPCQULVHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-4-21-20(23-14-17-9-6-5-8-15(17)2)22-13-12-16-10-7-11-18(25-3)19(16)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-methylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111360996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).