2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine

C18H17FN4O — CID 111803254

IUPAC2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESN#Cc1ccc(C/N=C(\N)NC2CCOc3ccccc32)c(F)c1
InChIInChI=1S/C18H17FN4O/c19-15-9-12(10-20)5-6-13(15)11-22-18(21)23-16-7-8-24-17-4-2-1-3-14(16)17/h1-6,9,16H,7-8,11H2,(H3,21,22,23)
InChIKeyLGQKJHZLPMVQLL-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.63
Rot. Bonds3

About 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine

2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (PubChem CID 111803254) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
PubChem CID111803254
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESN#Cc1ccc(C/N=C(\N)NC2CCOc3ccccc32)c(F)c1
InChIInChI=1S/C18H17FN4O/c19-15-9-12(10-20)5-6-13(15)11-22-18(21)23-16-7-8-24-17-4-2-1-3-14(16)17/h1-6,9,16H,7-8,11H2,(H3,21,22,23)
InChIKeyLGQKJHZLPMVQLL-UHFFFAOYSA-N
XLogP2.63
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598517
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 119161127
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600914
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine
CID 111599080
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111598017
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119140950
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111597853
2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 122096545
2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890
2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119148013
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111821148

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (CID 111803254) is 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is N#Cc1ccc(C/N=C(\N)NC2CCOc3ccccc32)c(F)c1.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The InChIKey is LGQKJHZLPMVQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c19-15-9-12(10-20)5-6-13(15)11-22-18(21)23-16-7-8-24-17-4-2-1-3-14(16)17/h1-6,9,16H,7-8,11H2,(H3,21,22,23).
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine has a molecular weight of 324.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is sourced from PubChem (CID 111803254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).