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

C23H32FN5O2 — CID 111314174

IUPAC1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2cccc(F)c2)nc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C23H32FN5O2/c1-4-25-22(28-17-23(2,3)29-10-12-30-13-11-29)27-16-18-8-9-21(26-15-18)31-20-7-5-6-19(24)14-20/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H2,25,27,28)
InChIKeyIXVYOSCKIOXEQB-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.18
Rot. Bonds8

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

1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111314174) has the molecular formula C23H32FN5O2 and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111314174
Molecular FormulaC23H32FN5O2
Molecular Weight429.54 g/mol
Exact Mass429.25
IUPAC Name1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2cccc(F)c2)nc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C23H32FN5O2/c1-4-25-22(28-17-23(2,3)29-10-12-30-13-11-29)27-16-18-8-9-21(26-15-18)31-20-7-5-6-19(24)14-20/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H2,25,27,28)
InChIKeyIXVYOSCKIOXEQB-UHFFFAOYSA-N
XLogP3.18
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.18
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-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657636
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021393
1-cyclopropyl-3-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 110988546
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111314773
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981310
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111251656
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111315144
N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111091805
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627389
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320397
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111315399
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111315002

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111314174) is 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(Oc2cccc(F)c2)nc1)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is IXVYOSCKIOXEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O2/c1-4-25-22(28-17-23(2,3)29-10-12-30-13-11-29)27-16-18-8-9-21(26-15-18)31-20-7-5-6-19(24)14-20/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 429.54 g/mol, XLogP of 3.18, 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-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111314174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).