1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide

C18H24FIN4O — CID 109409789

IUPAC1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncccc1F)NCC(CO)c1ccccc1.I
InChIInChI=1S/C18H23FN4O.HI/c1-2-20-18(23-12-17-16(19)9-6-10-21-17)22-11-15(13-24)14-7-4-3-5-8-14;/h3-10,15,24H,2,11-13H2,1H3,(H2,20,22,23);1H
InChIKeyZKXKUFIEPIKSMZ-UHFFFAOYSA-N
MW458.32 g/mol
LogP2.67
Rot. Bonds7

About 1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109409789) has the molecular formula C18H24FIN4O and a molecular weight of 458.32 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
PubChem CID109409789
Molecular FormulaC18H24FIN4O
Molecular Weight458.32 g/mol
Exact Mass458.10
IUPAC Name1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncccc1F)NCC(CO)c1ccccc1.I
InChIInChI=1S/C18H23FN4O.HI/c1-2-20-18(23-12-17-16(19)9-6-10-21-17)22-11-15(13-24)14-7-4-3-5-8-14;/h3-10,15,24H,2,11-13H2,1H3,(H2,20,22,23);1H
InChIKeyZKXKUFIEPIKSMZ-UHFFFAOYSA-N
XLogP2.67
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 52.67
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 109410599
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109410966
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 109409926
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408044
1-ethyl-2-[(3-methyl-2-pyridinyl)methyl]-3-(2-phenylpropyl)guanidine
CID 111788533
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 109409917
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410338
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 109410964
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109411080
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109408582
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 109410965
1-(2,3-diphenylpropyl)-3-[(3-fluoro-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109389380

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109409789) is 1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ncccc1F)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is ZKXKUFIEPIKSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O.HI/c1-2-20-18(23-12-17-16(19)9-6-10-21-17)22-11-15(13-24)14-7-4-3-5-8-14;/h3-10,15,24H,2,11-13H2,1H3,(H2,20,22,23);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 458.32 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109409789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).