6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one

C18H22N2O4 — CID 110220429

IUPAC6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(C(=O)C3CCN(C(C)=O)CC3)cc2NC1=O
InChIInChI=1S/C18H22N2O4/c1-3-15-18(23)19-14-10-13(4-5-16(14)24-15)17(22)12-6-8-20(9-7-12)11(2)21/h4-5,10,12,15H,3,6-9H2,1-2H3,(H,19,23)
InChIKeyMPVUSUYAYXLWAF-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.24
Rot. Bonds3

About 6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one

6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one (PubChem CID 110220429) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one
PubChem CID110220429
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(C(=O)C3CCN(C(C)=O)CC3)cc2NC1=O
InChIInChI=1S/C18H22N2O4/c1-3-15-18(23)19-14-10-13(4-5-16(14)24-15)17(22)12-6-8-20(9-7-12)11(2)21/h4-5,10,12,15H,3,6-9H2,1-2H3,(H,19,23)
InChIKeyMPVUSUYAYXLWAF-UHFFFAOYSA-N
XLogP2.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-ethyl-6-[1-(2-methoxyacetyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95800739
6-[1-[(2R)-2-aminopropanoyl]piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 119316472
(2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 93058015
6-[1-(4-fluoro-3,5-dimethylbenzoyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 154806885
(2R)-2-ethyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95068766
6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 119771370
(2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067575
4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)-N'-(naphthalene-2-carbonyl)piperidine-1-carbohydrazide
CID 166186885
(2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95068749
(2S)-2-ethyl-6-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067623
(2R)-2-ethyl-6-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067622
6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 110805560

Frequently Asked Questions

What is the IUPAC name of 6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one (CID 110220429) is 6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one is CCC1Oc2ccc(C(=O)C3CCN(C(C)=O)CC3)cc2NC1=O.
What is the InChIKey of 6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is MPVUSUYAYXLWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-15-18(23)19-14-10-13(4-5-16(14)24-15)17(22)12-6-8-20(9-7-12)11(2)21/h4-5,10,12,15H,3,6-9H2,1-2H3,(H,19,23).
What are the key properties of 6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one?
6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 330.38 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 110220429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).