9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid

C21H29F3N2O5 — CID 155863049

IUPAC9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCCC3(COC(C(=O)N(C)C)C3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-20(2)18(22)17-11-19(14-24-17)9-4-10-21(13-19)12-15-5-7-16(23-3)8-6-15;3-2(4,5)1(6)7/h5-8,17H,4,9-14H2,1-3H3;(H,6,7)
InChIKeyAKJRIVMBQNHVCB-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.79
Rot. Bonds4

About 9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid

9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155863049) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155863049
Molecular FormulaC21H29F3N2O5
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Name9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCCC3(COC(C(=O)N(C)C)C3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-20(2)18(22)17-11-19(14-24-17)9-4-10-21(13-19)12-15-5-7-16(23-3)8-6-15;3-2(4,5)1(6)7/h5-8,17H,4,9-14H2,1-3H3;(H,6,7)
InChIKeyAKJRIVMBQNHVCB-UHFFFAOYSA-N
XLogP2.79
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide
CID 124519960
(3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155835431
N,N-dimethyl-9-(thiophen-2-ylmethyl)-2-oxa-9-azaspiro[4.5]decane-3-carboxamide
CID 131651871
7-[(4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829298
8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155845530
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
7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155843747
2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155825340
5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155854267
[(3S,5S)-9-benzyl-2-oxa-9-azaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 98778276
2-[2-[(4-methoxyphenyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]-N-methylacetamide
CID 131646910
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 9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155863049) is 9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCCC3(COC(C(=O)N(C)C)C3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AKJRIVMBQNHVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3.C2HF3O2/c1-20(2)18(22)17-11-19(14-24-17)9-4-10-21(13-19)12-15-5-7-16(23-3)8-6-15;3-2(4,5)1(6)7/h5-8,17H,4,9-14H2,1-3H3;(H,6,7).
What are the key properties of 9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid?
9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).