2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine

C18H19F2N3O — CID 111806150

IUPAC2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
SMILESN/C(=N\CCOc1ccc(F)c(F)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C18H19F2N3O/c19-16-7-6-15(11-17(16)20)24-9-8-22-18(21)23-14-5-4-12-2-1-3-13(12)10-14/h4-7,10-11H,1-3,8-9H2,(H3,21,22,23)
InChIKeyXQXGDKGOCWNMPU-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.26
Rot. Bonds5

About 2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine

2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine (PubChem CID 111806150) has the molecular formula C18H19F2N3O and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
PubChem CID111806150
Molecular FormulaC18H19F2N3O
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
SMILESN/C(=N\CCOc1ccc(F)c(F)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C18H19F2N3O/c19-16-7-6-15(11-17(16)20)24-9-8-22-18(21)23-14-5-4-12-2-1-3-13(12)10-14/h4-7,10-11H,1-3,8-9H2,(H3,21,22,23)
InChIKeyXQXGDKGOCWNMPU-UHFFFAOYSA-N
XLogP3.26
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088263
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]guanidine;hydroiodide
CID 119954360
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111806155
2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111806139
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111806119
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111076340
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032707
2-(2-cycloheptyloxyethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111812567
1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806182
1-cyclohexyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806172
2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111025834
2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111801942

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The IUPAC name of 2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine (CID 111806150) is 2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine.
What is the SMILES notation for 2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The canonical SMILES for 2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine is N/C(=N\CCOc1ccc(F)c(F)c1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The InChIKey is XQXGDKGOCWNMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O/c19-16-7-6-15(11-17(16)20)24-9-8-22-18(21)23-14-5-4-12-2-1-3-13(12)10-14/h4-7,10-11H,1-3,8-9H2,(H3,21,22,23).
What are the key properties of 2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine has a molecular weight of 331.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine is sourced from PubChem (CID 111806150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).