2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide

C17H23FIN5O — CID 111996580

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCC(=O)N(C)C1.I
InChIInChI=1S/C17H22FN5O.HI/c1-3-20-17(22-14-5-7-16(24)23(2)11-14)21-10-13-8-12(9-19)4-6-15(13)18;/h4,6,8,14H,3,5,7,10-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyYKFYYUFNFRGOPC-UHFFFAOYSA-N
MW459.31 g/mol
LogP1.99
Rot. Bonds4

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide (PubChem CID 111996580) has the molecular formula C17H23FIN5O and a molecular weight of 459.31 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
PubChem CID111996580
Molecular FormulaC17H23FIN5O
Molecular Weight459.31 g/mol
Exact Mass459.09
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCC(=O)N(C)C1.I
InChIInChI=1S/C17H22FN5O.HI/c1-3-20-17(22-14-5-7-16(24)23(2)11-14)21-10-13-8-12(9-19)4-6-15(13)18;/h4,6,8,14H,3,5,7,10-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyYKFYYUFNFRGOPC-UHFFFAOYSA-N
XLogP1.99
TPSA80.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 51.99
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

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 111996581
methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111993763
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 111997004
2-[(5-cyano-2-fluorophenyl)methyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111992523
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide
CID 111994440
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111998462
2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine
CID 111996305
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111521777
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine
CID 111998463
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111996336
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide
CID 111996080

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide (CID 111996580) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCC(=O)N(C)C1.I.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The InChIKey is YKFYYUFNFRGOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O.HI/c1-3-20-17(22-14-5-7-16(24)23(2)11-14)21-10-13-8-12(9-19)4-6-15(13)18;/h4,6,8,14H,3,5,7,10-11H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide has a molecular weight of 459.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111996580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).