2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

C18H20F2IN3O — CID 111600914

IUPAC2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1cc(F)ccc1F)NC1CCOc2ccccc21
InChIInChI=1S/C18H19F2N3O.HI/c19-13-5-6-15(20)12(11-13)7-9-22-18(21)23-16-8-10-24-17-4-2-1-3-14(16)17;/h1-6,11,16H,7-10H2,(H3,21,22,23);1H
InChIKeyAEHRQCHXZQCIOG-UHFFFAOYSA-N
MW459.28 g/mol
LogP3.55
Rot. Bonds4

About 2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (PubChem CID 111600914) has the molecular formula C18H20F2IN3O and a molecular weight of 459.28 g/mol. Its IUPAC name is 2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
PubChem CID111600914
Molecular FormulaC18H20F2IN3O
Molecular Weight459.28 g/mol
Exact Mass459.06
IUPAC Name2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1cc(F)ccc1F)NC1CCOc2ccccc21
InChIInChI=1S/C18H19F2N3O.HI/c19-13-5-6-15(20)12(11-13)7-9-22-18(21)23-16-8-10-24-17-4-2-1-3-14(16)17;/h1-6,11,16H,7-10H2,(H3,21,22,23);1H
InChIKeyAEHRQCHXZQCIOG-UHFFFAOYSA-N
XLogP3.55
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 53.55
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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111597853
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)sulfonylethyl]guanidine;hydroiodide
CID 119164658
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
CID 111752459
2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111823694
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-[(3-fluoro-4-methoxyphenyl)methyl]guanidine
CID 111599080
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111803254
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
3-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]benzamide
CID 119141008

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (CID 111600914) is 2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is I.N/C(=N\CCc1cc(F)ccc1F)NC1CCOc2ccccc21.
What is the InChIKey of 2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The InChIKey is AEHRQCHXZQCIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O.HI/c19-13-5-6-15(20)12(11-13)7-9-22-18(21)23-16-8-10-24-17-4-2-1-3-14(16)17;/h1-6,11,16H,7-10H2,(H3,21,22,23);1H.
What are the key properties of 2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide has a molecular weight of 459.28 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-difluorophenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111600914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).