1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine

C23H32FN5O3 — CID 111657636

IUPAC1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2cccc(F)c2)nc1)NCC(C)(O)CN1CCOCC1
InChIInChI=1S/C23H32FN5O3/c1-3-25-22(28-16-23(2,30)17-29-9-11-31-12-10-29)27-15-18-7-8-21(26-14-18)32-20-6-4-5-19(24)13-20/h4-8,13-14,30H,3,9-12,15-17H2,1-2H3,(H2,25,27,28)
InChIKeyWNCORAFPMLMUID-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.15
Rot. Bonds9

About 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine

1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (PubChem CID 111657636) has the molecular formula C23H32FN5O3 and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
PubChem CID111657636
Molecular FormulaC23H32FN5O3
Molecular Weight445.54 g/mol
Exact Mass445.25
IUPAC Name1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2cccc(F)c2)nc1)NCC(C)(O)CN1CCOCC1
InChIInChI=1S/C23H32FN5O3/c1-3-25-22(28-16-23(2,30)17-29-9-11-31-12-10-29)27-15-18-7-8-21(26-14-18)32-20-6-4-5-19(24)13-20/h4-8,13-14,30H,3,9-12,15-17H2,1-2H3,(H2,25,27,28)
InChIKeyWNCORAFPMLMUID-UHFFFAOYSA-N
XLogP2.15
TPSA91.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314174
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658335
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021393
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111658322
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111657933
1-cyclopropyl-3-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 110988546
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981310
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111658258
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658983
N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111091805
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658093
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658636

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (CID 111657636) is 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(Oc2cccc(F)c2)nc1)NCC(C)(O)CN1CCOCC1.
What is the InChIKey of 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The InChIKey is WNCORAFPMLMUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O3/c1-3-25-22(28-16-23(2,30)17-29-9-11-31-12-10-29)27-15-18-7-8-21(26-14-18)32-20-6-4-5-19(24)13-20/h4-8,13-14,30H,3,9-12,15-17H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine has a molecular weight of 445.54 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111657636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).