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

C19H22F2IN3O2 — CID 111823694

IUPAC2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
SMILESCC(O)(C/N=C(\N)NC1CCOc2ccccc21)c1ccc(F)cc1F.I
InChIInChI=1S/C19H21F2N3O2.HI/c1-19(25,14-7-6-12(20)10-15(14)21)11-23-18(22)24-16-8-9-26-17-5-3-2-4-13(16)17;/h2-7,10,16,25H,8-9,11H2,1H3,(H3,22,23,24);1H
InChIKeyBIKNXJUFHCGPDV-UHFFFAOYSA-N
MW489.30 g/mol
LogP3.22
Rot. Bonds4

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

2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (PubChem CID 111823694) has the molecular formula C19H22F2IN3O2 and a molecular weight of 489.30 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
PubChem CID111823694
Molecular FormulaC19H22F2IN3O2
Molecular Weight489.30 g/mol
Exact Mass489.07
IUPAC Name2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
SMILESCC(O)(C/N=C(\N)NC1CCOc2ccccc21)c1ccc(F)cc1F.I
InChIInChI=1S/C19H21F2N3O2.HI/c1-19(25,14-7-6-12(20)10-15(14)21)11-23-18(22)24-16-8-9-26-17-5-3-2-4-13(16)17;/h2-7,10,16,25H,8-9,11H2,1H3,(H3,22,23,24);1H
InChIKeyBIKNXJUFHCGPDV-UHFFFAOYSA-N
XLogP3.22
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.30
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111599305
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111598897
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-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 122097645
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111597853
2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111599802
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-methyl-2-(4-methylphenyl)propyl]guanidine
CID 111600276
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111821148
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (CID 111823694) is 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is CC(O)(C/N=C(\N)NC1CCOc2ccccc21)c1ccc(F)cc1F.I.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The InChIKey is BIKNXJUFHCGPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O2.HI/c1-19(25,14-7-6-12(20)10-15(14)21)11-23-18(22)24-16-8-9-26-17-5-3-2-4-13(16)17;/h2-7,10,16,25H,8-9,11H2,1H3,(H3,22,23,24);1H.
What are the key properties of 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide has a molecular weight of 489.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111823694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).