2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide

C19H25ClIN3O2 — CID 111005756

IUPAC2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NCCOc1ccccc1.I
InChIInChI=1S/C19H24ClN3O2.HI/c1-2-21-19(22-12-13-25-17-6-4-3-5-7-17)23-14-18(24)15-8-10-16(20)11-9-15;/h3-11,18,24H,2,12-14H2,1H3,(H2,21,22,23);1H
InChIKeyZXERDHKDZLXQPY-UHFFFAOYSA-N
MW489.79 g/mol
LogP3.63
Rot. Bonds8

About 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111005756) has the molecular formula C19H25ClIN3O2 and a molecular weight of 489.79 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111005756
Molecular FormulaC19H25ClIN3O2
Molecular Weight489.79 g/mol
Exact Mass489.07
IUPAC Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NCCOc1ccccc1.I
InChIInChI=1S/C19H24ClN3O2.HI/c1-2-21-19(22-12-13-25-17-6-4-3-5-7-17)23-14-18(24)15-8-10-16(20)11-9-15;/h3-11,18,24H,2,12-14H2,1H3,(H2,21,22,23);1H
InChIKeyZXERDHKDZLXQPY-UHFFFAOYSA-N
XLogP3.63
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.79
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410384
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 109492792
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110981656
tert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111999152
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111612105
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111997653
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006544
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277410
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403587
1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111999372
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111410457
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111005756) is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(Cl)cc1)NCCOc1ccccc1.I.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is ZXERDHKDZLXQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2.HI/c1-2-21-19(22-12-13-25-17-6-4-3-5-7-17)23-14-18(24)15-8-10-16(20)11-9-15;/h3-11,18,24H,2,12-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 489.79 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111005756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).