2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C23H33F3N2O5 — CID 155829137

IUPAC2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(CN2CC3(C2)OCCC3CCOCC(=O)N(C)C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O3.C2HF3O2/c1-16-5-6-17(2)18(11-16)12-23-14-21(15-23)19(8-10-26-21)7-9-25-13-20(24)22(3)4;3-2(4,5)1(6)7/h5-6,11,19H,7-10,12-15H2,1-4H3;(H,6,7)
InChIKeyFCSUSZNWYKTWSZ-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.02
Rot. Bonds7

About 2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155829137) has the molecular formula C23H33F3N2O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155829137
Molecular FormulaC23H33F3N2O5
Molecular Weight474.52 g/mol
Exact Mass474.23
IUPAC Name2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(CN2CC3(C2)OCCC3CCOCC(=O)N(C)C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O3.C2HF3O2/c1-16-5-6-17(2)18(11-16)12-23-14-21(15-23)19(8-10-26-21)7-9-25-13-20(24)22(3)4;3-2(4,5)1(6)7/h5-6,11,19H,7-10,12-15H2,1-4H3;(H,6,7)
InChIKeyFCSUSZNWYKTWSZ-UHFFFAOYSA-N
XLogP3.02
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155829137) is 2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(CN2CC3(C2)OCCC3CCOCC(=O)N(C)C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is FCSUSZNWYKTWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3.C2HF3O2/c1-16-5-6-17(2)18(11-16)12-23-14-21(15-23)19(8-10-26-21)7-9-25-13-20(24)22(3)4;3-2(4,5)1(6)7/h5-6,11,19H,7-10,12-15H2,1-4H3;(H,6,7).
What are the key properties of 2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 474.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).