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

C17H22IN3O2 — CID 111813301

IUPAC1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2cc(OC)ccc2O)c1.I
InChIInChI=1S/C17H21N3O2.HI/c1-3-12-5-4-6-14(9-12)20-17(18)19-11-13-10-15(22-2)7-8-16(13)21;/h4-10,21H,3,11H2,1-2H3,(H3,18,19,20);1H
InChIKeyTYDVXCPVHAWPIH-UHFFFAOYSA-N
MW427.29 g/mol
LogP3.51
Rot. Bonds5

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

1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111813301) has the molecular formula C17H22IN3O2 and a molecular weight of 427.29 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111813301
Molecular FormulaC17H22IN3O2
Molecular Weight427.29 g/mol
Exact Mass427.08
IUPAC Name1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2cc(OC)ccc2O)c1.I
InChIInChI=1S/C17H21N3O2.HI/c1-3-12-5-4-6-14(9-12)20-17(18)19-11-13-10-15(22-2)7-8-16(13)21;/h4-10,21H,3,11H2,1-2H3,(H3,18,19,20);1H
InChIKeyTYDVXCPVHAWPIH-UHFFFAOYSA-N
XLogP3.51
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.51
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

2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111813337
1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813357
1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111099962
1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813379
1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053940
1-(3-ethylphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111046944
2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111093852
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine
CID 111806754
1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816945
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111058399
1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111101572

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111813301) is 1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide is CCc1cccc(N/C(N)=N/Cc2cc(OC)ccc2O)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is TYDVXCPVHAWPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.HI/c1-3-12-5-4-6-14(9-12)20-17(18)19-11-13-10-15(22-2)7-8-16(13)21;/h4-10,21H,3,11H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 427.29 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111813301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).