1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine

C18H20FN5O — CID 46937633

IUPAC1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCOc1ccccc1F)Nc1ccncc1
InChIInChI=1S/C18H20FN5O/c19-16-6-2-3-7-17(16)25-13-5-1-4-10-22-18(23-14-20)24-15-8-11-21-12-9-15/h2-3,6-9,11-12H,1,4-5,10,13H2,(H2,21,22,23,24)
InChIKeyMBLRSQOTDWPROZ-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.31
Rot. Bonds8

About 1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine

1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine (PubChem CID 46937633) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine
PubChem CID46937633
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCOc1ccccc1F)Nc1ccncc1
InChIInChI=1S/C18H20FN5O/c19-16-6-2-3-7-17(16)25-13-5-1-4-10-22-18(23-14-20)24-15-8-11-21-12-9-15/h2-3,6-9,11-12H,1,4-5,10,13H2,(H2,21,22,23,24)
InChIKeyMBLRSQOTDWPROZ-UHFFFAOYSA-N
XLogP3.31
TPSA82.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine
CID 46938208
1-cyano-2-[6-[2-(difluoromethoxy)-5-fluorophenoxy]hexyl]-3-pyridin-4-ylguanidine
CID 89252006
2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine
CID 53344765
1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine
CID 53346396
10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid
CID 143831521
1-cyano-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)hexyl]-3-pyridin-4-ylguanidine
CID 143831494
1-cyano-2-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypentyl]-3-pyridin-4-ylguanidine
CID 164617845
1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine
CID 91321134
1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine
CID 168813843
2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine
CID 143831584
1-cyano-2-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 87073246
N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 89051917

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine (CID 46937633) is 1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCOc1ccccc1F)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine?
The InChIKey is MBLRSQOTDWPROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c19-16-6-2-3-7-17(16)25-13-5-1-4-10-22-18(23-14-20)24-15-8-11-21-12-9-15/h2-3,6-9,11-12H,1,4-5,10,13H2,(H2,21,22,23,24).
What are the key properties of 1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine has a molecular weight of 341.39 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[5-(2-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 46937633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).