1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide

C17H21ClIN3O — CID 111130923

IUPAC1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(O)c1)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C17H20ClN3O.HI/c1-2-19-17(20-11-13-6-8-15(18)9-7-13)21-12-14-4-3-5-16(22)10-14;/h3-10,22H,2,11-12H2,1H3,(H2,19,20,21);1H
InChIKeyJKYOYOMRAVJUDM-UHFFFAOYSA-N
MW445.73 g/mol
LogP3.92
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111130923) has the molecular formula C17H21ClIN3O and a molecular weight of 445.73 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111130923
Molecular FormulaC17H21ClIN3O
Molecular Weight445.73 g/mol
Exact Mass445.04
IUPAC Name1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(O)c1)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C17H20ClN3O.HI/c1-2-19-17(20-11-13-6-8-15(18)9-7-13)21-12-14-4-3-5-16(22)10-14;/h3-10,22H,2,11-12H2,1H3,(H2,19,20,21);1H
InChIKeyJKYOYOMRAVJUDM-UHFFFAOYSA-N
XLogP3.92
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.73
LogP ≤ 53.92
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

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111176022
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411540
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111176640
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227548
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111131718
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine
CID 111227549
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111176829
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111131715
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111131035
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111175853
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine
CID 110953698

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide (CID 111130923) is 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(O)c1)NCc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JKYOYOMRAVJUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O.HI/c1-2-19-17(20-11-13-6-8-15(18)9-7-13)21-12-14-4-3-5-16(22)10-14;/h3-10,22H,2,11-12H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 445.73 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111130923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).