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

C20H28IN3O — CID 111245214

IUPAC1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC(O)c1ccc(C)cc1.I
InChIInChI=1S/C20H27N3O.HI/c1-4-21-20(22-13-17-9-5-15(2)6-10-17)23-14-19(24)18-11-7-16(3)8-12-18;/h5-12,19,24H,4,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeySPLGVLCDAGZQPV-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.71
Rot. Bonds6

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

1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111245214) has the molecular formula C20H28IN3O and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111245214
Molecular FormulaC20H28IN3O
Molecular Weight453.37 g/mol
Exact Mass453.13
IUPAC Name1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC(O)c1ccc(C)cc1.I
InChIInChI=1S/C20H27N3O.HI/c1-4-21-20(22-13-17-9-5-15(2)6-10-17)23-14-19(24)18-11-7-16(3)8-12-18;/h5-12,19,24H,4,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeySPLGVLCDAGZQPV-UHFFFAOYSA-N
XLogP3.71
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.71
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-hydroxy-2-(4-methylphenyl)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111998511
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine
CID 111997701
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111174473
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
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111985550
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183298
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420569
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111988802
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109494134
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420924
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111535273

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111245214) is 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1)NCC(O)c1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is SPLGVLCDAGZQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O.HI/c1-4-21-20(22-13-17-9-5-15(2)6-10-17)23-14-19(24)18-11-7-16(3)8-12-18;/h5-12,19,24H,4,13-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111245214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).