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

C25H27FN6O — CID 111353182

IUPAC1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C25H27FN6O/c1-18-31-22-6-3-4-7-23(22)32(18)15-5-14-28-25(27-2)30-17-19-8-13-24(29-16-19)33-21-11-9-20(26)10-12-21/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H2,27,28,30)
InChIKeyFPKAZOLBIGHKFJ-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.43
Rot. Bonds8

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

1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111353182) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
PubChem CID111353182
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C25H27FN6O/c1-18-31-22-6-3-4-7-23(22)32(18)15-5-14-28-25(27-2)30-17-19-8-13-24(29-16-19)33-21-11-9-20(26)10-12-21/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H2,27,28,30)
InChIKeyFPKAZOLBIGHKFJ-UHFFFAOYSA-N
XLogP4.43
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352818
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906616
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111352602
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232698
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352692
1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111224099
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352541
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111796503
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171350
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111352528
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111352350
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111878003

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111353182) is 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccc(Oc2ccc(F)cc2)nc1.
What is the InChIKey of 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The InChIKey is FPKAZOLBIGHKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-18-31-22-6-3-4-7-23(22)32(18)15-5-14-28-25(27-2)30-17-19-8-13-24(29-16-19)33-21-11-9-20(26)10-12-21/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H2,27,28,30).
What are the key properties of 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 446.53 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111353182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).