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

C20H26FIN4O — CID 111752459

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
SMILESCN(CC/N=C(\N)NC1CCOc2ccccc21)Cc1ccc(F)cc1.I
InChIInChI=1S/C20H25FN4O.HI/c1-25(14-15-6-8-16(21)9-7-15)12-11-23-20(22)24-18-10-13-26-19-5-3-2-4-17(18)19;/h2-9,18H,10-14H2,1H3,(H3,22,23,24);1H
InChIKeyKUXDFISDBJFFCY-UHFFFAOYSA-N
MW484.36 g/mol
LogP3.30
Rot. Bonds6

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide (PubChem CID 111752459) has the molecular formula C20H26FIN4O and a molecular weight of 484.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
PubChem CID111752459
Molecular FormulaC20H26FIN4O
Molecular Weight484.36 g/mol
Exact Mass484.11
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
SMILESCN(CC/N=C(\N)NC1CCOc2ccccc21)Cc1ccc(F)cc1.I
InChIInChI=1S/C20H25FN4O.HI/c1-25(14-15-6-8-16(21)9-7-15)12-11-23-20(22)24-18-10-13-26-19-5-3-2-4-17(18)19;/h2-9,18H,10-14H2,1H3,(H3,22,23,24);1H
InChIKeyKUXDFISDBJFFCY-UHFFFAOYSA-N
XLogP3.30
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 53.30
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
CID 119164658
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600095
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111597853
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-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine
CID 111598878
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenoxy)propyl]guanidine
CID 111820274
2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 119140657

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide (CID 111752459) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide is CN(CC/N=C(\N)NC1CCOc2ccccc21)Cc1ccc(F)cc1.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide?
The InChIKey is KUXDFISDBJFFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O.HI/c1-25(14-15-6-8-16(21)9-7-15)12-11-23-20(22)24-18-10-13-26-19-5-3-2-4-17(18)19;/h2-9,18H,10-14H2,1H3,(H3,22,23,24);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide has a molecular weight of 484.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111752459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).