2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane

C35H60F3N7O4 — CID 170592506

IUPAC2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane
SMILESCC.CCCCC1=NC2(CCCN(C(=O)CNC)C2)C(=O)N1CC.CCCCC1=NC2(CCN(C(=O)CCC(F)(F)F)CC2)C(=O)N1CC
InChIInChI=1S/C17H26F3N3O2.C16H28N4O2.C2H6/c1-3-5-6-13-21-16(15(25)23(13)4-2)9-11-22(12-10-16)14(24)7-8-17(18,19)20;1-4-6-8-13-18-16(15(22)20(13)5-2)9-7-10-19(12-16)14(21)11-17-3;1-2/h3-12H2,1-2H3;17H,4-12H2,1-3H3;1-2H3
InChIKeyFQTXYMGHAJINCN-UHFFFAOYSA-N
MW699.90 g/mol
LogP5.18
Rot. Bonds12

About 2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane

2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane (PubChem CID 170592506) has the molecular formula C35H60F3N7O4 and a molecular weight of 699.90 g/mol. Its IUPAC name is 2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane.

Molecular Properties

Compound Name2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane
PubChem CID170592506
Molecular FormulaC35H60F3N7O4
Molecular Weight699.90 g/mol
Exact Mass699.47
IUPAC Name2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane
SMILESCC.CCCCC1=NC2(CCCN(C(=O)CNC)C2)C(=O)N1CC.CCCCC1=NC2(CCN(C(=O)CCC(F)(F)F)CC2)C(=O)N1CC
InChIInChI=1S/C17H26F3N3O2.C16H28N4O2.C2H6/c1-3-5-6-13-21-16(15(25)23(13)4-2)9-11-22(12-10-16)14(24)7-8-17(18,19)20;1-4-6-8-13-18-16(15(22)20(13)5-2)9-7-10-19(12-16)14(21)11-17-3;1-2/h3-12H2,1-2H3;17H,4-12H2,1-3H3;1-2H3
InChIKeyFQTXYMGHAJINCN-UHFFFAOYSA-N
XLogP5.18
TPSA117.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane with MolForge

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Related Compounds

2-(3-Methylbutyl)-8-[3-(2-oxopiperidin-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46985749
8-[(1-Ethyl-6-oxopiperidin-3-yl)carbonyl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46982807
8-[(1-Ethyl-3-methylpiperidin-3-yl)carbonyl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46986310
8-[(3R)-1-ethyl-6-oxopiperidine-3-carbonyl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 52377551
8-[(3S)-1-ethyl-6-oxopiperidine-3-carbonyl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 52377552
8-[(3R)-1-ethyl-3-methylpiperidine-3-carbonyl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 52383049
8-[(3S)-1-ethyl-3-methylpiperidine-3-carbonyl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 52383052

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane?
The IUPAC name of 2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane (CID 170592506) is 2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane.
What is the SMILES notation for 2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane?
The canonical SMILES for 2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane is CC.CCCCC1=NC2(CCCN(C(=O)CNC)C2)C(=O)N1CC.CCCCC1=NC2(CCN(C(=O)CCC(F)(F)F)CC2)C(=O)N1CC.
What is the InChIKey of 2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane?
The InChIKey is FQTXYMGHAJINCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O2.C16H28N4O2.C2H6/c1-3-5-6-13-21-16(15(25)23(13)4-2)9-11-22(12-10-16)14(24)7-8-17(18,19)20;1-4-6-8-13-18-16(15(22)20(13)5-2)9-7-10-19(12-16)14(21)11-17-3;1-2/h3-12H2,1-2H3;17H,4-12H2,1-3H3;1-2H3.
What are the key properties of 2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane?
2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane has a molecular weight of 699.90 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-ethyl-9-[2-(methylamino)acetyl]-1,3,9-triazaspiro[4.5]dec-1-en-4-one;2-butyl-3-ethyl-8-(4,4,4-trifluorobutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane is sourced from PubChem (CID 170592506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).