N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

C17H28F2IN5 — CID 111744883

IUPACN'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nccn1C(F)F)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C17H27F2N5.HI/c1-2-20-16(22-12-14-21-9-11-24(14)15(18)19)23-10-8-17(13-23)6-4-3-5-7-17;/h9,11,15H,2-8,10,12-13H2,1H3,(H,20,22);1H
InChIKeyAGURMPSJSMLIDW-UHFFFAOYSA-N
MW467.35 g/mol
LogP4.02
Rot. Bonds4

About N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (PubChem CID 111744883) has the molecular formula C17H28F2IN5 and a molecular weight of 467.35 g/mol. Its IUPAC name is N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
PubChem CID111744883
Molecular FormulaC17H28F2IN5
Molecular Weight467.35 g/mol
Exact Mass467.14
IUPAC NameN'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nccn1C(F)F)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C17H27F2N5.HI/c1-2-20-16(22-12-14-21-9-11-24(14)15(18)19)23-10-8-17(13-23)6-4-3-5-7-17;/h9,11,15H,2-8,10,12-13H2,1H3,(H,20,22);1H
InChIKeyAGURMPSJSMLIDW-UHFFFAOYSA-N
XLogP4.02
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
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

N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488584
N,N'-diethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745157
methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253029
N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733715
1-cyclohexyl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide
CID 110957619
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745428
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269059
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290425
3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111724573
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119145309
N-ethyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733497
tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729058

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The IUPAC name of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (CID 111744883) is N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is CCN/C(=N\Cc1nccn1C(F)F)N1CCC2(CCCCC2)C1.I.
What is the InChIKey of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The InChIKey is AGURMPSJSMLIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N5.HI/c1-2-20-16(22-12-14-21-9-11-24(14)15(18)19)23-10-8-17(13-23)6-4-3-5-7-17;/h9,11,15H,2-8,10,12-13H2,1H3,(H,20,22);1H.
What are the key properties of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide has a molecular weight of 467.35 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111744883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).