4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C18H31N3O2 — CID 167929182

IUPAC4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCN(C)CC1(C(=O)N2CC(=O)NC3CCCCC32)CCCCC1
InChIInChI=1S/C18H31N3O2/c1-20(2)13-18(10-6-3-7-11-18)17(23)21-12-16(22)19-14-8-4-5-9-15(14)21/h14-15H,3-13H2,1-2H3,(H,19,22)
InChIKeyVTEXWTKXVGYWTD-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.77
Rot. Bonds3

About 4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 167929182) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID167929182
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCN(C)CC1(C(=O)N2CC(=O)NC3CCCCC32)CCCCC1
InChIInChI=1S/C18H31N3O2/c1-20(2)13-18(10-6-3-7-11-18)17(23)21-12-16(22)19-14-8-4-5-9-15(14)21/h14-15H,3-13H2,1-2H3,(H,19,22)
InChIKeyVTEXWTKXVGYWTD-UHFFFAOYSA-N
XLogP1.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of 4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 167929182) is 4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for 4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for 4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is CN(C)CC1(C(=O)N2CC(=O)NC3CCCCC32)CCCCC1.
What is the InChIKey of 4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is VTEXWTKXVGYWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-20(2)13-18(10-6-3-7-11-18)17(23)21-12-16(22)19-14-8-4-5-9-15(14)21/h14-15H,3-13H2,1-2H3,(H,19,22).
What are the key properties of 4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 321.47 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(dimethylamino)methyl]cyclohexanecarbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 167929182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).