1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

C20H27FN4O — CID 109404435

IUPAC1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1F)NCCc1ccncc1C
InChIInChI=1S/C20H27FN4O/c1-4-23-20(24-12-10-17-9-11-22-13-15(17)2)25-14-16(3)26-19-8-6-5-7-18(19)21/h5-9,11,13,16H,4,10,12,14H2,1-3H3,(H2,23,24,25)
InChIKeyPHHUYCOYRNWEBH-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.09
Rot. Bonds8

About 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (PubChem CID 109404435) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
PubChem CID109404435
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1F)NCCc1ccncc1C
InChIInChI=1S/C20H27FN4O/c1-4-23-20(24-12-10-17-9-11-22-13-15(17)2)25-14-16(3)26-19-8-6-5-7-18(19)21/h5-9,11,13,16H,4,10,12,14H2,1-3H3,(H2,23,24,25)
InChIKeyPHHUYCOYRNWEBH-UHFFFAOYSA-N
XLogP3.09
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
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-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109404418
1-ethyl-2-(2-methylpropyl)-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401423
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-(2-phenylpropyl)guanidine
CID 109402589
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111684470
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111684504
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111682280
1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109404012
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404461
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine
CID 111684134
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406850
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111987932
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111685107

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (CID 109404435) is 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is CCN/C(=N\CC(C)Oc1ccccc1F)NCCc1ccncc1C.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The InChIKey is PHHUYCOYRNWEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-4-23-20(24-12-10-17-9-11-22-13-15(17)2)25-14-16(3)26-19-8-6-5-7-18(19)21/h5-9,11,13,16H,4,10,12,14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine has a molecular weight of 358.46 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is sourced from PubChem (CID 109404435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).