4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde

C18H22N2O4 — CID 18452191

IUPAC4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCC1CC(C)CN(C(=O)CN2C(=O)COc3ccc(C=O)cc32)C1
InChIInChI=1S/C18H22N2O4/c1-12-5-13(2)8-19(7-12)17(22)9-20-15-6-14(10-21)3-4-16(15)24-11-18(20)23/h3-4,6,10,12-13H,5,7-9,11H2,1-2H3
InChIKeyHGFQQJDERXWFFJ-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.73
Rot. Bonds3

About 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde

4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde (PubChem CID 18452191) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
PubChem CID18452191
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCC1CC(C)CN(C(=O)CN2C(=O)COc3ccc(C=O)cc32)C1
InChIInChI=1S/C18H22N2O4/c1-12-5-13(2)8-19(7-12)17(22)9-20-15-6-14(10-21)3-4-16(15)24-11-18(20)23/h3-4,6,10,12-13H,5,7-9,11H2,1-2H3
InChIKeyHGFQQJDERXWFFJ-UHFFFAOYSA-N
XLogP1.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 20861524
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 92667153
4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one
CID 20887570
6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 172895328
4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 17417985
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012835
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 98610647
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one
CID 98209013
6-hydroxy-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063360
4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one
CID 46259214
6-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 6463766
4-[2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
CID 56753765

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde (CID 18452191) is 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde is CC1CC(C)CN(C(=O)CN2C(=O)COc3ccc(C=O)cc32)C1.
What is the InChIKey of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is HGFQQJDERXWFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12-5-13(2)8-19(7-12)17(22)9-20-15-6-14(10-21)3-4-16(15)24-11-18(20)23/h3-4,6,10,12-13H,5,7-9,11H2,1-2H3.
What are the key properties of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde?
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 330.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 18452191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).