2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide

C17H22IN3O — CID 111043587

IUPAC2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCOC(C/N=C(\N)Nc1ccc(C)cc1)c1ccccc1.I
InChIInChI=1S/C17H21N3O.HI/c1-13-8-10-15(11-9-13)20-17(18)19-12-16(21-2)14-6-4-3-5-7-14;/h3-11,16H,12H2,1-2H3,(H3,18,19,20);1H
InChIKeyVUSVMAGBUCSOOY-UHFFFAOYSA-N
MW411.29 g/mol
LogP3.73
Rot. Bonds5

About 2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide

2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111043587) has the molecular formula C17H22IN3O and a molecular weight of 411.29 g/mol. Its IUPAC name is 2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111043587
Molecular FormulaC17H22IN3O
Molecular Weight411.29 g/mol
Exact Mass411.08
IUPAC Name2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCOC(C/N=C(\N)Nc1ccc(C)cc1)c1ccccc1.I
InChIInChI=1S/C17H21N3O.HI/c1-13-8-10-15(11-9-13)20-17(18)19-12-16(21-2)14-6-4-3-5-7-14;/h3-11,16H,12H2,1-2H3,(H3,18,19,20);1H
InChIKeyVUSVMAGBUCSOOY-UHFFFAOYSA-N
XLogP3.73
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 53.73
H-Bond Donors ≤ 52
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

2-(2-methoxy-2-phenylethyl)-1-phenylguanidine
CID 110918046
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111043601
2-(2-methoxy-2-phenylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111043614
2-[2-(2-methoxyphenyl)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111097644
2-(2,2-difluoroethyl)-1-(4-methylphenyl)guanidine
CID 111757688
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111067384
2-(2,2-diphenylethyl)-1-phenylguanidine
CID 110924821
2-[2-(dimethylamino)-2-phenylethyl]-1-(4-methoxyphenyl)guanidine
CID 111026174
2-[2-(dimethylamino)-3-phenylpropyl]-1-(4-methylphenyl)guanidine
CID 111029250
2-[2-(3-methylphenyl)propyl]-1-phenylguanidine
CID 111459323
1-(4-methylphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111803955
1-(4-ethylphenyl)-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111799951

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide (CID 111043587) is 2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide is COC(C/N=C(\N)Nc1ccc(C)cc1)c1ccccc1.I.
What is the InChIKey of 2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is VUSVMAGBUCSOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O.HI/c1-13-8-10-15(11-9-13)20-17(18)19-12-16(21-2)14-6-4-3-5-7-14;/h3-11,16H,12H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide?
2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 411.29 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111043587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).