N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

C22H34N3O3+ — CID 3556629

IUPACN-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCC1Oc2ccc(C)cc2N(CC(=O)NCC[NH+]2C(C)CCCC2C)C1=O
InChIInChI=1S/C22H33N3O3/c1-5-19-22(27)25(18-13-15(2)9-10-20(18)28-19)14-21(26)23-11-12-24-16(3)7-6-8-17(24)4/h9-10,13,16-17,19H,5-8,11-12,14H2,1-4H3,(H,23,26)/p+1
InChIKeyLUAXMFDQDVMEOQ-UHFFFAOYSA-O
MW388.53 g/mol
LogP1.46
Rot. Bonds6

About N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 3556629) has the molecular formula C22H34N3O3+ and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID3556629
Molecular FormulaC22H34N3O3+
Molecular Weight388.53 g/mol
Exact Mass388.26
IUPAC NameN-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCC1Oc2ccc(C)cc2N(CC(=O)NCC[NH+]2C(C)CCCC2C)C1=O
InChIInChI=1S/C22H33N3O3/c1-5-19-22(27)25(18-13-15(2)9-10-20(18)28-19)14-21(26)23-11-12-24-16(3)7-6-8-17(24)4/h9-10,13,16-17,19H,5-8,11-12,14H2,1-4H3,(H,23,26)/p+1
InChIKeyLUAXMFDQDVMEOQ-UHFFFAOYSA-O
XLogP1.46
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 3314566
2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3155043
N-butan-2-yl-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15997129
4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 122176492
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3225047
N-(2-aminoethyl)-2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 82032385
3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 82032784
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 3674095
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide
CID 92853475
N-cyclopropyl-2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051566
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3240164
ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate
CID 3237915

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 3556629) is N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is CCC1Oc2ccc(C)cc2N(CC(=O)NCC[NH+]2C(C)CCCC2C)C1=O.
What is the InChIKey of N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is LUAXMFDQDVMEOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H33N3O3/c1-5-19-22(27)25(18-13-15(2)9-10-20(18)28-19)14-21(26)23-11-12-24-16(3)7-6-8-17(24)4/h9-10,13,16-17,19H,5-8,11-12,14H2,1-4H3,(H,23,26)/p+1.
What are the key properties of N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 388.53 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 3556629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).