1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine

C22H27FN6O — CID 111684686

IUPAC1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C22H27FN6O/c1-4-24-22(27-13-16(2)30-20-8-6-5-7-19(20)23)28-15-18-9-10-21(26-14-18)29-12-11-25-17(29)3/h5-12,14,16H,4,13,15H2,1-3H3,(H2,24,27,28)
InChIKeyXEOOQJUBEIMYIV-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.24
Rot. Bonds8

About 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine

1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111684686) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111684686
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C22H27FN6O/c1-4-24-22(27-13-16(2)30-20-8-6-5-7-19(20)23)28-15-18-9-10-21(26-14-18)29-12-11-25-17(29)3/h5-12,14,16H,4,13,15H2,1-3H3,(H2,24,27,28)
InChIKeyXEOOQJUBEIMYIV-UHFFFAOYSA-N
XLogP3.24
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.24
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-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111363020
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111266778
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111685110
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111683936
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109408582
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111903100
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111677770
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111684559
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111853853
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111183621
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111684844
1-cyclopropyl-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 110987854

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine (CID 111684686) is 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCC(C)Oc1ccccc1F.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is XEOOQJUBEIMYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-4-24-22(27-13-16(2)30-20-8-6-5-7-19(20)23)28-15-18-9-10-21(26-14-18)29-12-11-25-17(29)3/h5-12,14,16H,4,13,15H2,1-3H3,(H2,24,27,28).
What are the key properties of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 410.50 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111684686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).