1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide

C20H27ClIN3O — CID 109411062

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C20H26ClN3O.HI/c1-2-22-20(23-13-12-16-8-10-19(21)11-9-16)24-14-18(15-25)17-6-4-3-5-7-17;/h3-11,18,25H,2,12-15H2,1H3,(H2,22,23,24);1H
InChIKeyYHLOKDWWVKPQJV-UHFFFAOYSA-N
MW487.81 g/mol
LogP3.83
Rot. Bonds8

About 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109411062) has the molecular formula C20H27ClIN3O and a molecular weight of 487.81 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
PubChem CID109411062
Molecular FormulaC20H27ClIN3O
Molecular Weight487.81 g/mol
Exact Mass487.09
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C20H26ClN3O.HI/c1-2-22-20(23-13-12-16-8-10-19(21)11-9-16)24-14-18(15-25)17-6-4-3-5-7-17;/h3-11,18,25H,2,12-15H2,1H3,(H2,22,23,24);1H
InChIKeyYHLOKDWWVKPQJV-UHFFFAOYSA-N
XLogP3.83
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.81
LogP ≤ 53.83
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-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
CID 109410705
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 109411022
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408486
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109411003
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methylbutyl)guanidine
CID 109409009
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109407885
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410710
1-(3-anilinopropyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410366
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 109407967
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methoxypropyl)guanidine
CID 109410343
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 109408014
1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410739

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109411062) is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(CO)c1ccccc1)NCCc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is YHLOKDWWVKPQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O.HI/c1-2-22-20(23-13-12-16-8-10-19(21)11-9-16)24-14-18(15-25)17-6-4-3-5-7-17;/h3-11,18,25H,2,12-15H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 487.81 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109411062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).