1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine

C22H31FN4O2 — CID 111713223

IUPAC1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
SMILESCCCC(CCO)CN/C(=N/Cc1ccc(Oc2cccnc2)c(F)c1)NCC
InChIInChI=1S/C22H31FN4O2/c1-3-6-17(10-12-28)14-26-22(25-4-2)27-15-18-8-9-21(20(23)13-18)29-19-7-5-11-24-16-19/h5,7-9,11,13,16-17,28H,3-4,6,10,12,14-15H2,1-2H3,(H2,25,26,27)
InChIKeyXNLVARHTBYQACZ-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.87
Rot. Bonds11

About 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine

1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine (PubChem CID 111713223) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
PubChem CID111713223
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Name1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
SMILESCCCC(CCO)CN/C(=N/Cc1ccc(Oc2cccnc2)c(F)c1)NCC
InChIInChI=1S/C22H31FN4O2/c1-3-6-17(10-12-28)14-26-22(25-4-2)27-15-18-8-9-21(20(23)13-18)29-19-7-5-11-24-16-19/h5,7-9,11,13,16-17,28H,3-4,6,10,12,14-15H2,1-2H3,(H2,25,26,27)
InChIKeyXNLVARHTBYQACZ-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-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
CID 111868064
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111202249
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111531332
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
CID 111846337
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713385
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
CID 111700827
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-propylguanidine
CID 111083129
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712700
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111083134
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712823
2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111713060
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111713258

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine (CID 111713223) is 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine is CCCC(CCO)CN/C(=N/Cc1ccc(Oc2cccnc2)c(F)c1)NCC.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine?
The InChIKey is XNLVARHTBYQACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-3-6-17(10-12-28)14-26-22(25-4-2)27-15-18-8-9-21(20(23)13-18)29-19-7-5-11-24-16-19/h5,7-9,11,13,16-17,28H,3-4,6,10,12,14-15H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine?
1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)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-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine is sourced from PubChem (CID 111713223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).