N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide

C22H29FN4O — CID 111732923

IUPACN-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESCCN/C(=N\CCc1coc(-c2ccc(F)cc2)n1)N1CCC2(CCCC2)C1
InChIInChI=1S/C22H29FN4O/c1-2-24-21(27-14-12-22(16-27)10-3-4-11-22)25-13-9-19-15-28-20(26-19)17-5-7-18(23)8-6-17/h5-8,15H,2-4,9-14,16H2,1H3,(H,24,25)
InChIKeyYHYWYDRJZLETMS-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.25
Rot. Bonds5

About N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide

N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide (PubChem CID 111732923) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
PubChem CID111732923
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC NameN-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESCCN/C(=N\CCc1coc(-c2ccc(F)cc2)n1)N1CCC2(CCCC2)C1
InChIInChI=1S/C22H29FN4O/c1-2-24-21(27-14-12-22(16-27)10-3-4-11-22)25-13-9-19-15-28-20(26-19)17-5-7-18(23)8-6-17/h5-8,15H,2-4,9-14,16H2,1H3,(H,24,25)
InChIKeyYHYWYDRJZLETMS-UHFFFAOYSA-N
XLogP4.25
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.25
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'}

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Related Compounds

N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154302
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376859
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168361
N,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485144
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739984
N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111210716
N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744855
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733136
N-ethyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206161
ethyl 1-[N-ethyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157227
N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744494
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187760

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide (CID 111732923) is N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide is CCN/C(=N\CCc1coc(-c2ccc(F)cc2)n1)N1CCC2(CCCC2)C1.
What is the InChIKey of N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide?
The InChIKey is YHYWYDRJZLETMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-2-24-21(27-14-12-22(16-27)10-3-4-11-22)25-13-9-19-15-28-20(26-19)17-5-7-18(23)8-6-17/h5-8,15H,2-4,9-14,16H2,1H3,(H,24,25).
What are the key properties of N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide?
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide has a molecular weight of 384.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide is sourced from PubChem (CID 111732923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).