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

C17H21N3O2 — CID 111099962

IUPAC1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2cccc(OC)c2O)c1
InChIInChI=1S/C17H21N3O2/c1-3-12-6-4-8-14(10-12)20-17(18)19-11-13-7-5-9-15(22-2)16(13)21/h4-10,21H,3,11H2,1-2H3,(H3,18,19,20)
InChIKeyYRBGPSRMTTUGPK-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.89
Rot. Bonds5

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

1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine (PubChem CID 111099962) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
PubChem CID111099962
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2cccc(OC)c2O)c1
InChIInChI=1S/C17H21N3O2/c1-3-12-6-4-8-14(10-12)20-17(18)19-11-13-7-5-9-15(22-2)16(13)21/h4-10,21H,3,11H2,1-2H3,(H3,18,19,20)
InChIKeyYRBGPSRMTTUGPK-UHFFFAOYSA-N
XLogP2.89
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.89
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'}

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Related Compounds

2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine
CID 111806754
1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053940
1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813301
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111034476
2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine
CID 111099940
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
1-(3-ethylphenyl)-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111097654
2-[(2-ethoxy-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine
CID 111050738
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111036299
1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111066654
2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111044251
1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799731

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine (CID 111099962) is 1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine is CCc1cccc(N/C(N)=N/Cc2cccc(OC)c2O)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine?
The InChIKey is YRBGPSRMTTUGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-12-6-4-8-14(10-12)20-17(18)19-11-13-7-5-9-15(22-2)16(13)21/h4-10,21H,3,11H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine?
1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine has a molecular weight of 299.37 g/mol, XLogP of 2.89, 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-3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111099962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).