[3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid

C20H31F3N4O5 — CID 171692445

About [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid

[3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 171692445) has the molecular formula C20H31F3N4O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 171692445
• Molecular Formula: C20H31F3N4O5
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.22
• IUPAC Name: [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: COCCN(C)CC1COC2(CCCN(C(=O)c3nccn3C)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H30N4O3.C2HF3O2/c1-20(9-10-24-3)12-15-11-18(25-13-15)5-4-7-22(14-18)17(23)16-19-6-8-21(16)2;3-2(4,5)1(6)7/h6,8,15H,4-5,7,9-14H2,1-3H3;(H,6,7)
• InChIKey: NZSHBKAHSQWJJG-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 171692445) is [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid is COCCN(C)CC1COC2(CCCN(C(=O)c3nccn3C)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is NZSHBKAHSQWJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3.C2HF3O2/c1-20(9-10-24-3)12-15-11-18(25-13-15)5-4-7-22(14-18)17(23)16-19-6-8-21(16)2;3-2(4,5)1(6)7/h6,8,15H,4-5,7,9-14H2,1-3H3;(H,6,7).

What are the key properties of [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?

[3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 464.49 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).