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

C22H27FN6O — CID 109476265

IUPAC1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCC(CN/C(=N\C)NCc1ccc(-n2ccnc2C)nc1)Oc1cccc(F)c1
InChIInChI=1S/C22H27FN6O/c1-4-19(30-20-7-5-6-18(23)12-20)15-28-22(24-3)27-14-17-8-9-21(26-13-17)29-11-10-25-16(29)2/h5-13,19H,4,14-15H2,1-3H3,(H2,24,27,28)
InChIKeyHCKULEKNKRIDRP-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.24
Rot. Bonds8

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

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 109476265) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID109476265
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCC(CN/C(=N\C)NCc1ccc(-n2ccnc2C)nc1)Oc1cccc(F)c1
InChIInChI=1S/C22H27FN6O/c1-4-19(30-20-7-5-6-18(23)12-20)15-28-22(24-3)27-14-17-8-9-21(26-13-17)29-11-10-25-16(29)2/h5-13,19H,4,14-15H2,1-3H3,(H2,24,27,28)
InChIKeyHCKULEKNKRIDRP-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-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111677770
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 109475487
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 109475803
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111681188
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111347263
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111853768
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine
CID 111343249
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109475142
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343248
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 109475257
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109475981
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475477

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine (CID 109476265) is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine is CCC(CN/C(=N\C)NCc1ccc(-n2ccnc2C)nc1)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is HCKULEKNKRIDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-4-19(30-20-7-5-6-18(23)12-20)15-28-22(24-3)27-14-17-8-9-21(26-13-17)29-11-10-25-16(29)2/h5-13,19H,4,14-15H2,1-3H3,(H2,24,27,28).
What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[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-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 109476265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).