N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide

C16H28F3N3O — CID 111732513

IUPACN-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESCCN/C(=N\CCCOCC(F)(F)F)N1CCC2(CCCC2)C1
InChIInChI=1S/C16H28F3N3O/c1-2-20-14(21-9-5-11-23-13-16(17,18)19)22-10-8-15(12-22)6-3-4-7-15/h2-13H2,1H3,(H,20,21)
InChIKeyQQOXMZXHGPXEPZ-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.19
Rot. Bonds6

About N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide

N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide (PubChem CID 111732513) has the molecular formula C16H28F3N3O and a molecular weight of 335.41 g/mol. Its IUPAC name is N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide
PubChem CID111732513
Molecular FormulaC16H28F3N3O
Molecular Weight335.41 g/mol
Exact Mass335.22
IUPAC NameN-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESCCN/C(=N\CCCOCC(F)(F)F)N1CCC2(CCCC2)C1
InChIInChI=1S/C16H28F3N3O/c1-2-20-14(21-9-5-11-23-13-16(17,18)19)22-10-8-15(12-22)6-3-4-7-15/h2-13H2,1H3,(H,20,21)
InChIKeyQQOXMZXHGPXEPZ-UHFFFAOYSA-N
XLogP3.19
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
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

N'-(2-butoxyethyl)-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733854
N'-(4-ethoxybutyl)-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733162
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733557
N-ethyl-N'-(2-methoxyethyl)-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745160
N-ethyl-4-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111210828
methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate
CID 111744736
N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732442
N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745286
N-ethyl-N'-(2-methylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733329
N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733158
N,N'-diethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745157
N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733871

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide (CID 111732513) is N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide is CCN/C(=N\CCCOCC(F)(F)F)N1CCC2(CCCC2)C1.
What is the InChIKey of N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide?
The InChIKey is QQOXMZXHGPXEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N3O/c1-2-20-14(21-9-5-11-23-13-16(17,18)19)22-10-8-15(12-22)6-3-4-7-15/h2-13H2,1H3,(H,20,21).
What are the key properties of N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide?
N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide has a molecular weight of 335.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide is sourced from PubChem (CID 111732513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).