1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide

C17H22IN3O2 — CID 111813357

IUPAC1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(O)c(C/N=C(\N)Nc2cc(C)cc(C)c2)c1.I
InChIInChI=1S/C17H21N3O2.HI/c1-11-6-12(2)8-14(7-11)20-17(18)19-10-13-9-15(22-3)4-5-16(13)21;/h4-9,21H,10H2,1-3H3,(H3,18,19,20);1H
InChIKeyDOUBJHLEOFSCJG-UHFFFAOYSA-N
MW427.29 g/mol
LogP3.56
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111813357) has the molecular formula C17H22IN3O2 and a molecular weight of 427.29 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111813357
Molecular FormulaC17H22IN3O2
Molecular Weight427.29 g/mol
Exact Mass427.08
IUPAC Name1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(O)c(C/N=C(\N)Nc2cc(C)cc(C)c2)c1.I
InChIInChI=1S/C17H21N3O2.HI/c1-11-6-12(2)8-14(7-11)20-17(18)19-10-13-9-15(22-3)4-5-16(13)21;/h4-9,21H,10H2,1-3H3,(H3,18,19,20);1H
InChIKeyDOUBJHLEOFSCJG-UHFFFAOYSA-N
XLogP3.56
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813379
1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813301
2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111813337
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111819739
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111819740
2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 111335917
1-cyclopropyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111335932
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111098917
1-(3,5-dimethylphenyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 75424535
1-(3,5-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095707
1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111042013
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111039050

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111813357) is 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide is COc1ccc(O)c(C/N=C(\N)Nc2cc(C)cc(C)c2)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is DOUBJHLEOFSCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.HI/c1-11-6-12(2)8-14(7-11)20-17(18)19-10-13-9-15(22-3)4-5-16(13)21;/h4-9,21H,10H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 427.29 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111813357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).