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

C17H21N3O2 — CID 111099940

IUPAC2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine
SMILESCOc1cccc(C/N=C(\N)NCCc2ccccc2)c1O
InChIInChI=1S/C17H21N3O2/c1-22-15-9-5-8-14(16(15)21)12-20-17(18)19-11-10-13-6-3-2-4-7-13/h2-9,21H,10-12H2,1H3,(H3,18,19,20)
InChIKeyLEFMGKPKLDJSKC-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.05
Rot. Bonds6

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

2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine (PubChem CID 111099940) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine
PubChem CID111099940
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine
SMILESCOc1cccc(C/N=C(\N)NCCc2ccccc2)c1O
InChIInChI=1S/C17H21N3O2/c1-22-15-9-5-8-14(16(15)21)12-20-17(18)19-11-10-13-6-3-2-4-7-13/h2-9,21H,10-12H2,1H3,(H3,18,19,20)
InChIKeyLEFMGKPKLDJSKC-UHFFFAOYSA-N
XLogP2.05
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.05
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-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111100195
1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111099962
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111054009
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044283
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053926
2-(cyclobutylmethyl)-1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine
CID 111100224
2-(3-ethoxypropyl)-1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine
CID 111100210
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111034463
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111799844
1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111100212
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 75419036

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine?
The IUPAC name of 2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine (CID 111099940) is 2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine.
What is the SMILES notation for 2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine?
The canonical SMILES for 2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine is COc1cccc(C/N=C(\N)NCCc2ccccc2)c1O.
What is the InChIKey of 2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine?
The InChIKey is LEFMGKPKLDJSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-22-15-9-5-8-14(16(15)21)12-20-17(18)19-11-10-13-6-3-2-4-7-13/h2-9,21H,10-12H2,1H3,(H3,18,19,20).
What are the key properties of 2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine?
2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine has a molecular weight of 299.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine is sourced from PubChem (CID 111099940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).