2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide

C21H30IN3O2 — CID 111988010

IUPAC2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NCc1ccccc1CC.I
InChIInChI=1S/C21H29N3O2.HI/c1-4-17-9-7-8-10-18(17)15-24-21(22-5-2)23-14-16-11-12-19(25)20(13-16)26-6-3;/h7-13,25H,4-6,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyJGGBXKDKUTXZMG-UHFFFAOYSA-N
MW483.39 g/mol
LogP4.23
Rot. Bonds8

About 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide

2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111988010) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide
PubChem CID111988010
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NCc1ccccc1CC.I
InChIInChI=1S/C21H29N3O2.HI/c1-4-17-9-7-8-10-18(17)15-24-21(22-5-2)23-14-16-11-12-19(25)20(13-16)26-6-3;/h7-13,25H,4-6,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyJGGBXKDKUTXZMG-UHFFFAOYSA-N
XLogP4.23
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 54.23
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

2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111833274
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111987838
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111844417
N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111636780
2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881893
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111881421
1-[(2-ethoxyphenyl)methyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111880721
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983186
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111986309
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359261

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide (CID 111988010) is 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)c(OCC)c1)NCc1ccccc1CC.I.
What is the InChIKey of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JGGBXKDKUTXZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.HI/c1-4-17-9-7-8-10-18(17)15-24-21(22-5-2)23-14-16-11-12-19(25)20(13-16)26-6-3;/h7-13,25H,4-6,14-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide?
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111988010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).