2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C20H34F3N3O4 — CID 155835342

IUPAC2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN1CCC2(CCN(CC3CCOCC3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H33N3O2.C2HF3O2/c1-19(2)11-12-21-10-7-18(17(21)22)5-8-20(9-6-18)15-16-3-13-23-14-4-16;3-2(4,5)1(6)7/h16H,3-15H2,1-2H3;(H,6,7)
InChIKeyMVAYVOBEPKHFJA-UHFFFAOYSA-N
MW437.50 g/mol
LogP1.92
Rot. Bonds5

About 2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155835342) has the molecular formula C20H34F3N3O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155835342
Molecular FormulaC20H34F3N3O4
Molecular Weight437.50 g/mol
Exact Mass437.25
IUPAC Name2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN1CCC2(CCN(CC3CCOCC3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H33N3O2.C2HF3O2/c1-19(2)11-12-21-10-7-18(17(21)22)5-8-20(9-6-18)15-16-3-13-23-14-4-16;3-2(4,5)1(6)7/h16H,3-15H2,1-2H3;(H,6,7)
InChIKeyMVAYVOBEPKHFJA-UHFFFAOYSA-N
XLogP1.92
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(dimethylamino)ethyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155853444
(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155824942
1-(2,5-dihydropyrrol-1-yl)-2-[3-(oxan-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155842140
2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 118746719
1-methyl-8-(oxolan-3-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155853634
N,N-dimethyl-2-[[8-(oxan-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methoxy]acetamide;2,2,2-trifluoroacetic acid
CID 155845966
8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[4.5]decan-1-one
CID 117003116
(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155862681
1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829263
3-ethyl-N,N-dimethyl-9-(oxan-4-ylmethyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 131639509
8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155864093

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155835342) is 2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is CN(C)CCN1CCC2(CCN(CC3CCOCC3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is MVAYVOBEPKHFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2.C2HF3O2/c1-19(2)11-12-21-10-7-18(17(21)22)5-8-20(9-6-18)15-16-3-13-23-14-4-16;3-2(4,5)1(6)7/h16H,3-15H2,1-2H3;(H,6,7).
What are the key properties of 2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 437.50 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).