1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine

C15H23FN4O — CID 111817052

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(O)c(F)c1
InChIInChI=1S/C15H23FN4O/c1-2-20-7-3-4-12(20)10-19-15(17)18-9-11-5-6-14(21)13(16)8-11/h5-6,8,12,21H,2-4,7,9-10H2,1H3,(H3,17,18,19)
InChIKeyYZNJZESWJJBRAA-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.42
Rot. Bonds5

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine (PubChem CID 111817052) has the molecular formula C15H23FN4O and a molecular weight of 294.37 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
PubChem CID111817052
Molecular FormulaC15H23FN4O
Molecular Weight294.37 g/mol
Exact Mass294.19
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(O)c(F)c1
InChIInChI=1S/C15H23FN4O/c1-2-20-7-3-4-12(20)10-19-15(17)18-9-11-5-6-14(21)13(16)8-11/h5-6,8,12,21H,2-4,7,9-10H2,1H3,(H3,17,18,19)
InChIKeyYZNJZESWJJBRAA-UHFFFAOYSA-N
XLogP1.42
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.42
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111067081
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111804317
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 111068341
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805061
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482
2-[(3-bromo-5-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111076975
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 111087736
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111095756
2-[(3-bromo-5-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111076974

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine (CID 111817052) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine is CCN1CCCC1CN/C(N)=N/Cc1ccc(O)c(F)c1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine?
The InChIKey is YZNJZESWJJBRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O/c1-2-20-7-3-4-12(20)10-19-15(17)18-9-11-5-6-14(21)13(16)8-11/h5-6,8,12,21H,2-4,7,9-10H2,1H3,(H3,17,18,19).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine has a molecular weight of 294.37 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine is sourced from PubChem (CID 111817052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).