1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide

C21H26FIN4O2 — CID 111230362

IUPAC1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc2c(c1)CCC(=O)N2)NCCc1ccc(F)cc1.I
InChIInChI=1S/C21H25FN4O2.HI/c1-23-21(24-11-10-15-2-5-17(22)6-3-15)25-12-13-28-18-7-8-19-16(14-18)4-9-20(27)26-19;/h2-3,5-8,14H,4,9-13H2,1H3,(H,26,27)(H2,23,24,25);1H
InChIKeyXCUSHRVRPYWBIT-UHFFFAOYSA-N
MW512.37 g/mol
LogP3.11
Rot. Bonds7

About 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide (PubChem CID 111230362) has the molecular formula C21H26FIN4O2 and a molecular weight of 512.37 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
PubChem CID111230362
Molecular FormulaC21H26FIN4O2
Molecular Weight512.37 g/mol
Exact Mass512.11
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc2c(c1)CCC(=O)N2)NCCc1ccc(F)cc1.I
InChIInChI=1S/C21H25FN4O2.HI/c1-23-21(24-11-10-15-2-5-17(22)6-3-15)25-12-13-28-18-7-8-19-16(14-18)4-9-20(27)26-19;/h2-3,5-8,14H,4,9-13H2,1H3,(H,26,27)(H2,23,24,25);1H
InChIKeyXCUSHRVRPYWBIT-UHFFFAOYSA-N
XLogP3.11
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.37
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111182136
2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557595
2-methyl-1-(5-methylhexan-2-yl)-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine
CID 111204252
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine
CID 111897995
2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326629
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111280298
5-[(4-fluorophenoxy)methyl]-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]furan-2-carboxamide
CID 78891960
2-[(4-fluorophenyl)methoxy]-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]benzamide
CID 78891950
N-[4-(4-fluorophenoxy)butyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 33109872
N-[3-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111229264
5-(4-fluorophenyl)-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]thiophene-2-carboxamide
CID 78891974
1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111004911

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide (CID 111230362) is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide is C/N=C(/NCCOc1ccc2c(c1)CCC(=O)N2)NCCc1ccc(F)cc1.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide?
The InChIKey is XCUSHRVRPYWBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2.HI/c1-23-21(24-11-10-15-2-5-17(22)6-3-15)25-12-13-28-18-7-8-19-16(14-18)4-9-20(27)26-19;/h2-3,5-8,14H,4,9-13H2,1H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide?
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide has a molecular weight of 512.37 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111230362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).