1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide

C18H21FIN3O — CID 111597853

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCc1cccc(F)c1)NC1CCOc2ccccc21
InChIInChI=1S/C18H20FN3O.HI/c19-14-5-3-4-13(12-14)8-10-21-18(20)22-16-9-11-23-17-7-2-1-6-15(16)17;/h1-7,12,16H,8-11H2,(H3,20,21,22);1H
InChIKeyRFSYDPLOWPVAPR-UHFFFAOYSA-N
MW441.29 g/mol
LogP3.41
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111597853) has the molecular formula C18H21FIN3O and a molecular weight of 441.29 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111597853
Molecular FormulaC18H21FIN3O
Molecular Weight441.29 g/mol
Exact Mass441.07
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCc1cccc(F)c1)NC1CCOc2ccccc21
InChIInChI=1S/C18H20FN3O.HI/c19-14-5-3-4-13(12-14)8-10-21-18(20)22-16-9-11-23-17-7-2-1-6-15(16)17;/h1-7,12,16H,8-11H2,(H3,20,21,22);1H
InChIKeyRFSYDPLOWPVAPR-UHFFFAOYSA-N
XLogP3.41
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600914
3-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]benzamide
CID 119141008
3-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819539
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111597957
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
CID 111752459
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine
CID 119140918
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806285
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
CID 119164658
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111599552

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111597853) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide is I.N/C(=N\CCc1cccc(F)c1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is RFSYDPLOWPVAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O.HI/c19-14-5-3-4-13(12-14)8-10-21-18(20)22-16-9-11-23-17-7-2-1-6-15(16)17;/h1-7,12,16H,8-11H2,(H3,20,21,22);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 441.29 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111597853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).