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

C19H25ClIN3O — CID 111174473

IUPAC2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC(O)c1ccc(C)cc1.I
InChIInChI=1S/C19H24ClN3O.HI/c1-3-21-19(22-12-16-6-4-5-7-17(16)20)23-13-18(24)15-10-8-14(2)9-11-15;/h4-11,18,24H,3,12-13H2,1-2H3,(H2,21,22,23);1H
InChIKeySYFLXCRBYLJSTG-UHFFFAOYSA-N
MW473.79 g/mol
LogP4.06
Rot. Bonds6

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

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111174473) has the molecular formula C19H25ClIN3O and a molecular weight of 473.79 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111174473
Molecular FormulaC19H25ClIN3O
Molecular Weight473.79 g/mol
Exact Mass473.07
IUPAC Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC(O)c1ccc(C)cc1.I
InChIInChI=1S/C19H24ClN3O.HI/c1-3-21-19(22-12-16-6-4-5-7-17(16)20)23-13-18(24)15-10-8-14(2)9-11-15;/h4-11,18,24H,3,12-13H2,1-2H3,(H2,21,22,23);1H
InChIKeySYFLXCRBYLJSTG-UHFFFAOYSA-N
XLogP4.06
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.79
LogP ≤ 54.06
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-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111266648
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217826
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245214
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111174107
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111999028
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374243
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-3-(1-phenylethoxy)propyl]guanidine
CID 111175643
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111985550
2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111174848
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969673
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111988802

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide (CID 111174473) is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cl)NCC(O)c1ccc(C)cc1.I.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is SYFLXCRBYLJSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O.HI/c1-3-21-19(22-12-16-6-4-5-7-17(16)20)23-13-18(24)15-10-8-14(2)9-11-15;/h4-11,18,24H,3,12-13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 473.79 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111174473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).