2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine

C17H25FN4 — CID 111498294

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine
SMILESCCCCCCN/C(=N/Cc1cc(C#N)ccc1F)NCC
InChIInChI=1S/C17H25FN4/c1-3-5-6-7-10-21-17(20-4-2)22-13-15-11-14(12-19)8-9-16(15)18/h8-9,11H,3-7,10,13H2,1-2H3,(H2,20,21,22)
InChIKeyCRRSIWBTDZHSKW-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.33
Rot. Bonds8

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine (PubChem CID 111498294) has the molecular formula C17H25FN4 and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine
PubChem CID111498294
Molecular FormulaC17H25FN4
Molecular Weight304.41 g/mol
Exact Mass304.21
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine
SMILESCCCCCCN/C(=N/Cc1cc(C#N)ccc1F)NCC
InChIInChI=1S/C17H25FN4/c1-3-5-6-7-10-21-17(20-4-2)22-13-15-11-14(12-19)8-9-16(15)18/h8-9,11H,3-7,10,13H2,1-2H3,(H2,20,21,22)
InChIKeyCRRSIWBTDZHSKW-UHFFFAOYSA-N
XLogP3.33
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111760692
2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine
CID 111821587
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111498356
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111498355
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111498943
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111498206
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111498929
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111988483
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111498770

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine (CID 111498294) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine is CCCCCCN/C(=N/Cc1cc(C#N)ccc1F)NCC.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine?
The InChIKey is CRRSIWBTDZHSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4/c1-3-5-6-7-10-21-17(20-4-2)22-13-15-11-14(12-19)8-9-16(15)18/h8-9,11H,3-7,10,13H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine?
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine has a molecular weight of 304.41 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine is sourced from PubChem (CID 111498294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).