1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide

C16H20IN3O — CID 111045961

IUPAC1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2cccc(O)c2)c1.I
InChIInChI=1S/C16H19N3O.HI/c1-2-12-5-3-7-14(9-12)19-16(17)18-11-13-6-4-8-15(20)10-13;/h3-10,20H,2,11H2,1H3,(H3,17,18,19);1H
InChIKeyJSDGDUROYNQYRD-UHFFFAOYSA-N
MW397.26 g/mol
LogP3.50
Rot. Bonds4

About 1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide

1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111045961) has the molecular formula C16H20IN3O and a molecular weight of 397.26 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111045961
Molecular FormulaC16H20IN3O
Molecular Weight397.26 g/mol
Exact Mass397.07
IUPAC Name1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2cccc(O)c2)c1.I
InChIInChI=1S/C16H19N3O.HI/c1-2-12-5-3-7-14(9-12)19-16(17)18-11-13-6-4-8-15(20)10-13;/h3-10,20H,2,11H2,1H3,(H3,17,18,19);1H
InChIKeyJSDGDUROYNQYRD-UHFFFAOYSA-N
XLogP3.50
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.50
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-(4-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045959
1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045947
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111051075
2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111079208
1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053940
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine
CID 111054127
1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111059401
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine
CID 111071234
1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111026477

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide (CID 111045961) is 1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide is CCc1cccc(N/C(N)=N/Cc2cccc(O)c2)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JSDGDUROYNQYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O.HI/c1-2-12-5-3-7-14(9-12)19-16(17)18-11-13-6-4-8-15(20)10-13;/h3-10,20H,2,11H2,1H3,(H3,17,18,19);1H.
What are the key properties of 1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 397.26 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111045961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).