1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine

C18H22FN3O2 — CID 111232439

IUPAC1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NCc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O2/c1-3-20-18(21-11-13-4-7-15(19)8-5-13)22-12-14-6-9-17(24-2)16(23)10-14/h4-10,23H,3,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyZUOVVNRQUKJWHD-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.80
Rot. Bonds6

About 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine

1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine (PubChem CID 111232439) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
PubChem CID111232439
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NCc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O2/c1-3-20-18(21-11-13-4-7-15(19)8-5-13)22-12-14-6-9-17(24-2)16(23)10-14/h4-10,23H,3,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyZUOVVNRQUKJWHD-UHFFFAOYSA-N
XLogP2.80
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111999846
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111231089
1-ethyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376461
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111793545
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111174187
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-[(4-bromophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111749856
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983186
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524651
1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110953853
1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110943269
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine (CID 111232439) is 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(O)c1)NCc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?
The InChIKey is ZUOVVNRQUKJWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-3-20-18(21-11-13-4-7-15(19)8-5-13)22-12-14-6-9-17(24-2)16(23)10-14/h4-10,23H,3,11-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine has a molecular weight of 331.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111232439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).