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

C22H30FN5O2 — CID 111021393

IUPAC1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2cccc(F)c2)nc1)NCC(C)N1CCOCC1
InChIInChI=1S/C22H30FN5O2/c1-3-24-22(26-14-17(2)28-9-11-29-12-10-28)27-16-18-7-8-21(25-15-18)30-20-6-4-5-19(23)13-20/h4-8,13,15,17H,3,9-12,14,16H2,1-2H3,(H2,24,26,27)
InChIKeyDQQANBMLEHJZNT-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.79
Rot. Bonds8

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

1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111021393) has the molecular formula C22H30FN5O2 and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111021393
Molecular FormulaC22H30FN5O2
Molecular Weight415.51 g/mol
Exact Mass415.24
IUPAC Name1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2cccc(F)c2)nc1)NCC(C)N1CCOCC1
InChIInChI=1S/C22H30FN5O2/c1-3-24-22(26-14-17(2)28-9-11-29-12-10-28)27-16-18-7-8-21(25-15-18)30-20-6-4-5-19(23)13-20/h4-8,13,15,17H,3,9-12,14,16H2,1-2H3,(H2,24,26,27)
InChIKeyDQQANBMLEHJZNT-UHFFFAOYSA-N
XLogP2.79
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657636
1-cyclopropyl-3-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 110988546
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020697
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981310
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111022168
N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111091805
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111502894
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111699209
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627389
1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 110920748
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111020844

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine (CID 111021393) is 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(Oc2cccc(F)c2)nc1)NCC(C)N1CCOCC1.
What is the InChIKey of 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is DQQANBMLEHJZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2/c1-3-24-22(26-14-17(2)28-9-11-29-12-10-28)27-16-18-7-8-21(25-15-18)30-20-6-4-5-19(23)13-20/h4-8,13,15,17H,3,9-12,14,16H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine?
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 415.51 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111021393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).