N-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine

C17H28F2N4O — CID 120967087

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
SMILESCCn1ccnc1CN(CCOCC(F)F)C1CC12CCNCC2
InChIInChI=1S/C17H28F2N4O/c1-2-22-8-7-21-16(22)12-23(9-10-24-13-15(18)19)14-11-17(14)3-5-20-6-4-17/h7-8,14-15,20H,2-6,9-13H2,1H3
InChIKeyNGMZKQBUGUJIOW-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.13
Rot. Bonds9

About N-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine

N-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine (PubChem CID 120967087) has the molecular formula C17H28F2N4O and a molecular weight of 342.43 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
PubChem CID120967087
Molecular FormulaC17H28F2N4O
Molecular Weight342.43 g/mol
Exact Mass342.22
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
SMILESCCn1ccnc1CN(CCOCC(F)F)C1CC12CCNCC2
InChIInChI=1S/C17H28F2N4O/c1-2-22-8-7-21-16(22)12-23(9-10-24-13-15(18)19)14-11-17(14)3-5-20-6-4-17/h7-8,14-15,20H,2-6,9-13H2,1H3
InChIKeyNGMZKQBUGUJIOW-UHFFFAOYSA-N
XLogP2.13
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride
CID 120845299
3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide
CID 129324449
N-[(1-ethylimidazol-2-yl)methyl]-N-[2-(4-fluorophenyl)propyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845305
N-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845313
N-[2-(2,2-difluoroethoxy)ethyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 120967049
N-[(1-ethylimidazol-2-yl)methyl]-N-[2-(oxolan-3-yl)ethyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845295
N-[(1-ethylimidazol-2-yl)methyl]-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845311
N-[(1-ethylimidazol-2-yl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 167822778
N-[(1-ethylimidazol-2-yl)methyl]-N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 128995326
N-[(1-ethylimidazol-2-yl)methyl]-N-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 120845310
(2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine
CID 129352549
N-[2-(2,6-dimethylphenoxy)ethyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120967056

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine (CID 120967087) is N-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine is CCn1ccnc1CN(CCOCC(F)F)C1CC12CCNCC2.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine?
The InChIKey is NGMZKQBUGUJIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N4O/c1-2-22-8-7-21-16(22)12-23(9-10-24-13-15(18)19)14-11-17(14)3-5-20-6-4-17/h7-8,14-15,20H,2-6,9-13H2,1H3.
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine?
N-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine has a molecular weight of 342.43 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine is sourced from PubChem (CID 120967087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).