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

C22H31FN4O2 — CID 111713385

IUPAC1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
SMILESCCCC(CCO)CN/C(=N/Cc1ccnc(Oc2ccc(F)cc2)c1)NCC
InChIInChI=1S/C22H31FN4O2/c1-3-5-17(11-13-28)15-26-22(24-4-2)27-16-18-10-12-25-21(14-18)29-20-8-6-19(23)7-9-20/h6-10,12,14,17,28H,3-5,11,13,15-16H2,1-2H3,(H2,24,26,27)
InChIKeySUPCTOBNNBNREW-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.87
Rot. Bonds11

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

1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine (PubChem CID 111713385) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
PubChem CID111713385
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Name1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
SMILESCCCC(CCO)CN/C(=N/Cc1ccnc(Oc2ccc(F)cc2)c1)NCC
InChIInChI=1S/C22H31FN4O2/c1-3-5-17(11-13-28)15-26-22(24-4-2)27-16-18-10-12-25-21(14-18)29-20-8-6-19(23)7-9-20/h6-10,12,14,17,28H,3-5,11,13,15-16H2,1-2H3,(H2,24,26,27)
InChIKeySUPCTOBNNBNREW-UHFFFAOYSA-N
XLogP3.87
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715780
2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111713060
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylpropyl)guanidine
CID 111179128
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712700
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345689
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715647
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111713424
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111612019
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111715821
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111712336
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417259
1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713223

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The IUPAC name of 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine (CID 111713385) is 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine is CCCC(CCO)CN/C(=N/Cc1ccnc(Oc2ccc(F)cc2)c1)NCC.
What is the InChIKey of 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The InChIKey is SUPCTOBNNBNREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-3-5-17(11-13-28)15-26-22(24-4-2)27-16-18-10-12-25-21(14-18)29-20-8-6-19(23)7-9-20/h6-10,12,14,17,28H,3-5,11,13,15-16H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine?
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine has a molecular weight of 402.51 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine is sourced from PubChem (CID 111713385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).