3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide

C20H28IN3O2 — CID 111273766

IUPAC3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc(O)c1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C20H27N3O2.HI/c1-3-21-20(22-13-12-17-8-7-9-18(24)16-17)23(2)14-15-25-19-10-5-4-6-11-19;/h4-11,16,24H,3,12-15H2,1-2H3,(H,21,22);1H
InChIKeyIFUKESRATHOZTR-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.53
Rot. Bonds8

About 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide

3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111273766) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111273766
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc(O)c1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C20H27N3O2.HI/c1-3-21-20(22-13-12-17-8-7-9-18(24)16-17)23(2)14-15-25-19-10-5-4-6-11-19;/h4-11,16,24H,3,12-15H2,1-2H3,(H,21,22);1H
InChIKeyIFUKESRATHOZTR-UHFFFAOYSA-N
XLogP3.53
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
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

3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine
CID 111363625
1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 111158316
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274520
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273436
N-benzyl-2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]acetamide
CID 111273935
2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274082
3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
CID 111273245
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111273993
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273444
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273808

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111273766) is 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\CCc1cccc(O)c1)N(C)CCOc1ccccc1.I.
What is the InChIKey of 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is IFUKESRATHOZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-3-21-20(22-13-12-17-8-7-9-18(24)16-17)23(2)14-15-25-19-10-5-4-6-11-19;/h4-11,16,24H,3,12-15H2,1-2H3,(H,21,22);1H.
What are the key properties of 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111273766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).