1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C22H41N3O2 — CID 140684842

IUPAC1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCCCC2N(CC2CCCC(OCCN(C)C)C2)C[C@@H]1C
InChIInChI=1S/C22H41N3O2/c1-17-15-24(21-10-5-6-11-22(21)25(17)18(2)26)16-19-8-7-9-20(14-19)27-13-12-23(3)4/h17,19-22H,5-16H2,1-4H3/t17-,19?,20?,21?,22?/m0/s1
InChIKeyIYWHHOTUTUYODI-DTJKJAFUSA-N
MW379.59 g/mol
LogP2.99
Rot. Bonds6

About 1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684842) has the molecular formula C22H41N3O2 and a molecular weight of 379.59 g/mol. Its IUPAC name is 1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140684842
Molecular FormulaC22H41N3O2
Molecular Weight379.59 g/mol
Exact Mass379.32
IUPAC Name1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCCCC2N(CC2CCCC(OCCN(C)C)C2)C[C@@H]1C
InChIInChI=1S/C22H41N3O2/c1-17-15-24(21-10-5-6-11-22(21)25(17)18(2)26)16-19-8-7-9-20(14-19)27-13-12-23(3)4/h17,19-22H,5-16H2,1-4H3/t17-,19?,20?,21?,22?/m0/s1
InChIKeyIYWHHOTUTUYODI-DTJKJAFUSA-N
XLogP2.99
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684842) is 1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCCCC2N(CC2CCCC(OCCN(C)C)C2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is IYWHHOTUTUYODI-DTJKJAFUSA-N. The full InChI is InChI=1S/C22H41N3O2/c1-17-15-24(21-10-5-6-11-22(21)25(17)18(2)26)16-19-8-7-9-20(14-19)27-13-12-23(3)4/h17,19-22H,5-16H2,1-4H3/t17-,19?,20?,21?,22?/m0/s1.
What are the key properties of 1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 379.59 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).