4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one

C19H26N2O4 — CID 56753765

IUPAC4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
SMILESCC[C@H]1CN(C(=O)CN2C(=O)COc3ccc(C)cc32)CC[C@@]1(C)O
InChIInChI=1S/C19H26N2O4/c1-4-14-10-20(8-7-19(14,3)24)17(22)11-21-15-9-13(2)5-6-16(15)25-12-18(21)23/h5-6,9,14,24H,4,7-8,10-12H2,1-3H3/t14-,19+/m0/s1
InChIKeyIJCNDUWFWHDMJR-IFXJQAMLSA-N
MW346.43 g/mol
LogP1.73
Rot. Bonds3

About 4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one

4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one (PubChem CID 56753765) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
PubChem CID56753765
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
SMILESCC[C@H]1CN(C(=O)CN2C(=O)COc3ccc(C)cc32)CC[C@@]1(C)O
InChIInChI=1S/C19H26N2O4/c1-4-14-10-20(8-7-19(14,3)24)17(22)11-21-15-9-13(2)5-6-16(15)25-12-18(21)23/h5-6,9,14,24H,4,7-8,10-12H2,1-3H3/t14-,19+/m0/s1
InChIKeyIJCNDUWFWHDMJR-IFXJQAMLSA-N
XLogP1.73
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-methyl-4-[2-oxo-2-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-1,4-benzoxazin-3-one
CID 97145463
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
CID 5055436
methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3154550
7-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 3956945
4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012363
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452191
4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one
CID 20887570
4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 17417985
7-methyl-4-(2-oxo-2-piperazin-1-ylethyl)-1,4-benzoxazin-3-one
CID 39161811
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-phenylacetamide
CID 18773522
6-hydroxy-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063360
4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023756

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one (CID 56753765) is 4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one is CC[C@H]1CN(C(=O)CN2C(=O)COc3ccc(C)cc32)CC[C@@]1(C)O.
What is the InChIKey of 4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is IJCNDUWFWHDMJR-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-4-14-10-20(8-7-19(14,3)24)17(22)11-21-15-9-13(2)5-6-16(15)25-12-18(21)23/h5-6,9,14,24H,4,7-8,10-12H2,1-3H3/t14-,19+/m0/s1.
What are the key properties of 4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one?
4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 346.43 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 56753765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).