2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one

C17H22N2O3 — CID 75768668

IUPAC2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)N1CCCCC1)O2
InChIInChI=1S/C17H22N2O3/c1-12-7-8-14-13(11-12)18(3)15(20)17(2,22-14)16(21)19-9-5-4-6-10-19/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyCNBHCWFIKQACIG-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.12
Rot. Bonds1

About 2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one

2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one (PubChem CID 75768668) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one
PubChem CID75768668
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)N1CCCCC1)O2
InChIInChI=1S/C17H22N2O3/c1-12-7-8-14-13(11-12)18(3)15(20)17(2,22-14)16(21)19-9-5-4-6-10-19/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyCNBHCWFIKQACIG-UHFFFAOYSA-N
XLogP2.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylmorpholine-4-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one
CID 75768674
2-(4-benzylpiperidine-1-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one
CID 75768670
2,4,6-trimethyl-3-oxo-N-propyl-1,4-benzoxazine-2-carboxamide
CID 75768632
N-(2-chlorophenyl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769516
N-(3,4-dimethylphenyl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768603
2,4,6-trimethyl-N-(3-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769904
2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide
CID 75768641
N-(3-fluorophenyl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768599
N-[(4-ethoxyphenyl)methyl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768732
2,4,6-trimethyl-N-[3-(morpholin-4-ylmethyl)phenyl]-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768711
methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate
CID 75769565
N-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769563

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one (CID 75768668) is 2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)N1CCCCC1)O2.
What is the InChIKey of 2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one?
The InChIKey is CNBHCWFIKQACIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12-7-8-14-13(11-12)18(3)15(20)17(2,22-14)16(21)19-9-5-4-6-10-19/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of 2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one?
2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one has a molecular weight of 302.37 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-2-(piperidine-1-carbonyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 75768668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).