N-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid

C15H22F3N3O3 — CID 166235113

IUPACN-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid
SMILESCOC1CC(NCCn2ccnc2)C12CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O.C2HF3O2/c1-17-12-9-11(13(12)3-2-4-13)15-6-8-16-7-5-14-10-16;3-2(4,5)1(6)7/h5,7,10-12,15H,2-4,6,8-9H2,1H3;(H,6,7)
InChIKeySYIBEXKBONHSHU-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.06
Rot. Bonds5

About N-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid

N-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 166235113) has the molecular formula C15H22F3N3O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is N-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID166235113
Molecular FormulaC15H22F3N3O3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC NameN-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid
SMILESCOC1CC(NCCn2ccnc2)C12CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O.C2HF3O2/c1-17-12-9-11(13(12)3-2-4-13)15-6-8-16-7-5-14-10-16;3-2(4,5)1(6)7/h5,7,10-12,15H,2-4,6,8-9H2,1H3;(H,6,7)
InChIKeySYIBEXKBONHSHU-UHFFFAOYSA-N
XLogP2.06
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea
CID 97029425
1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea
CID 97100650
N-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 154885934
tert-butyl N-[3-(2-imidazol-1-ylethylamino)cyclobutyl]carbamate
CID 80560625
3-ethoxy-N-(2-pyrazol-1-ylethyl)spiro[3.3]heptan-1-amine
CID 65294666
4-(2-imidazol-1-ylethylamino)cyclohexane-1-carboxylic acid
CID 60810197
2,2,2-trifluoro-N-(6-imidazol-1-ylhexyl)acetamide
CID 110443177
3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid
CID 167986655
1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62097000
N-(2-imidazol-1-ylethyl)-2-methoxyacetamide
CID 60724975
N-(4-imidazol-1-ylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 64758617
N-(3-imidazol-1-ylpropyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 60662749

Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid (CID 166235113) is N-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid is COC1CC(NCCn2ccnc2)C12CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SYIBEXKBONHSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.C2HF3O2/c1-17-12-9-11(13(12)3-2-4-13)15-6-8-16-7-5-14-10-16;3-2(4,5)1(6)7/h5,7,10-12,15H,2-4,6,8-9H2,1H3;(H,6,7).
What are the key properties of N-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid?
N-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 349.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylethyl)-3-methoxyspiro[3.3]heptan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166235113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).