1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine

C21H25FN6O — CID 111677770

IUPAC1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2ccnc2C)nc1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C21H25FN6O/c1-15(29-19-7-5-18(22)6-8-19)12-26-21(23-3)27-14-17-4-9-20(25-13-17)28-11-10-24-16(28)2/h4-11,13,15H,12,14H2,1-3H3,(H2,23,26,27)
InChIKeyBAIJHXLYKZCMQZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.85
Rot. Bonds7

About 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111677770) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111677770
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2ccnc2C)nc1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C21H25FN6O/c1-15(29-19-7-5-18(22)6-8-19)12-26-21(23-3)27-14-17-4-9-20(25-13-17)28-11-10-24-16(28)2/h4-11,13,15H,12,14H2,1-3H3,(H2,23,26,27)
InChIKeyBAIJHXLYKZCMQZ-UHFFFAOYSA-N
XLogP2.85
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.85
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-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 109476265
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine
CID 111343249
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343248
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111853768
2-methyl-1-(3-methylbutan-2-yl)-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000550
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111971367
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111677750
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111291953
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421042
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111684686
1-tert-butyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 110964469
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111605639

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine (CID 111677770) is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine is C/N=C(/NCc1ccc(-n2ccnc2C)nc1)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is BAIJHXLYKZCMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-15(29-19-7-5-18(22)6-8-19)12-26-21(23-3)27-14-17-4-9-20(25-13-17)28-11-10-24-16(28)2/h4-11,13,15H,12,14H2,1-3H3,(H2,23,26,27).
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 396.47 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111677770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).