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

C18H22FN3O — CID 111395307

IUPAC1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)cc1)NCCc1cccc(F)c1
InChIInChI=1S/C18H22FN3O/c1-2-20-18(22-13-15-6-8-17(23)9-7-15)21-11-10-14-4-3-5-16(19)12-14/h3-9,12,23H,2,10-11,13H2,1H3,(H2,20,21,22)
InChIKeyFCLZQEALWAPTSF-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.83
Rot. Bonds6

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

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine (PubChem CID 111395307) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine
PubChem CID111395307
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)cc1)NCCc1cccc(F)c1
InChIInChI=1S/C18H22FN3O/c1-2-20-18(22-13-15-6-8-17(23)9-7-15)21-11-10-14-4-3-5-16(19)12-14/h3-9,12,23H,2,10-11,13H2,1H3,(H2,20,21,22)
InChIKeyFCLZQEALWAPTSF-UHFFFAOYSA-N
XLogP2.83
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.83
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'}

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Related Compounds

N-ethyl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111396552
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine
CID 111395975
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111396383
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395675
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111395079
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111396586
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111877770
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265832
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111983648
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111794182
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111395445
N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111395490

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine (CID 111395307) is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(O)cc1)NCCc1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine?
The InChIKey is FCLZQEALWAPTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-2-20-18(22-13-15-6-8-17(23)9-7-15)21-11-10-14-4-3-5-16(19)12-14/h3-9,12,23H,2,10-11,13H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine?
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine has a molecular weight of 315.39 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine is sourced from PubChem (CID 111395307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).