2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C22H31F3N2O6 — CID 155824417

IUPAC2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC3(CC2)CC(OCC(=O)N(C)C)CO3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O4.C2HF3O2/c1-21(2)19(23)15-25-18-12-20(26-14-18)8-10-22(11-9-20)13-16-4-6-17(24-3)7-5-16;3-2(4,5)1(6)7/h4-7,18H,8-15H2,1-3H3;(H,6,7)
InChIKeyXNZBNQXIQLHOJM-UHFFFAOYSA-N
MW476.49 g/mol
LogP2.56
Rot. Bonds6

About 2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155824417) has the molecular formula C22H31F3N2O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155824417
Molecular FormulaC22H31F3N2O6
Molecular Weight476.49 g/mol
Exact Mass476.21
IUPAC Name2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC3(CC2)CC(OCC(=O)N(C)C)CO3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O4.C2HF3O2/c1-21(2)19(23)15-25-18-12-20(26-14-18)8-10-22(11-9-20)13-16-4-6-17(24-3)7-5-16;3-2(4,5)1(6)7/h4-7,18H,8-15H2,1-3H3;(H,6,7)
InChIKeyXNZBNQXIQLHOJM-UHFFFAOYSA-N
XLogP2.56
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155847565
(3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155835431
2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155825340
2-[[(3R,5R)-7-[(3-fluorophenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-N,N-dimethylacetamide
CID 97394293
N,N-dimethyl-2-[[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 131663033
N,N-dimethyl-2-[[(3R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
CID 155828495
N,N-dimethyl-2-[[8-(5-methylfuran-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 155876388
8-[(4-methoxyphenyl)methyl]-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131639696
5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155854267
3-methoxy-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155855672
N,N-dimethyl-2-[[8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 131663924
5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155853740

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155824417) is 2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC3(CC2)CC(OCC(=O)N(C)C)CO3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XNZBNQXIQLHOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4.C2HF3O2/c1-21(2)19(23)15-25-18-12-20(26-14-18)8-10-22(11-9-20)13-16-4-6-17(24-3)7-5-16;3-2(4,5)1(6)7/h4-7,18H,8-15H2,1-3H3;(H,6,7).
What are the key properties of 2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 476.49 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).