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

C19H24ClFIN3O — CID 111755390

IUPAC2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)NCCc1cccc(F)c1.I
InChIInChI=1S/C19H23ClFN3O.HI/c1-2-22-19(23-11-10-14-6-5-7-15(21)12-14)24-13-18(25)16-8-3-4-9-17(16)20;/h3-9,12,18,25H,2,10-11,13H2,1H3,(H2,22,23,24);1H
InChIKeyBUVIADRMPAWNBW-UHFFFAOYSA-N
MW491.78 g/mol
LogP3.93
Rot. Bonds7

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

2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111755390) has the molecular formula C19H24ClFIN3O and a molecular weight of 491.78 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111755390
Molecular FormulaC19H24ClFIN3O
Molecular Weight491.78 g/mol
Exact Mass491.06
IUPAC Name2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)NCCc1cccc(F)c1.I
InChIInChI=1S/C19H23ClFN3O.HI/c1-2-22-19(23-11-10-14-6-5-7-15(21)12-14)24-13-18(25)16-8-3-4-9-17(16)20;/h3-9,12,18,25H,2,10-11,13H2,1H3,(H2,22,23,24);1H
InChIKeyBUVIADRMPAWNBW-UHFFFAOYSA-N
XLogP3.93
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.78
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(3-fluorophenyl)ethyl]-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111395656
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111755224
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111396151
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111755349
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111999455
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136014
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111358575
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265832
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111998580
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111998771
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine
CID 111548611
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364792

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111755390) is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccccc1Cl)NCCc1cccc(F)c1.I.
What is the InChIKey of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is BUVIADRMPAWNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O.HI/c1-2-22-19(23-11-10-14-6-5-7-15(21)12-14)24-13-18(25)16-8-3-4-9-17(16)20;/h3-9,12,18,25H,2,10-11,13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 491.78 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111755390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).