3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide

C17H22N2O4 — CID 51079032

IUPAC3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NCC2CCOC2)C1=O
InChIInChI=1S/C17H22N2O4/c1-12-17(21)19(14-4-2-3-5-15(14)23-12)8-6-16(20)18-10-13-7-9-22-11-13/h2-5,12-13H,6-11H2,1H3,(H,18,20)
InChIKeyFTLCQSYXLGKBPS-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.34
Rot. Bonds5

About 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide

3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide (PubChem CID 51079032) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide
PubChem CID51079032
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NCC2CCOC2)C1=O
InChIInChI=1S/C17H22N2O4/c1-12-17(21)19(14-4-2-3-5-15(14)23-12)8-6-16(20)18-10-13-7-9-22-11-13/h2-5,12-13H,6-11H2,1H3,(H,18,20)
InChIKeyFTLCQSYXLGKBPS-UHFFFAOYSA-N
XLogP1.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 94173628
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119536558
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
N-cyclopropyl-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(3R)-oxolan-3-yl]methyl]acetamide
CID 94026075
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylcyclopropyl)methyl]propanamide
CID 17440991
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 17477968
4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 125149910
3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 40896337

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide?
The IUPAC name of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide (CID 51079032) is 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide.
What is the SMILES notation for 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide?
The canonical SMILES for 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide is CC1Oc2ccccc2N(CCC(=O)NCC2CCOC2)C1=O.
What is the InChIKey of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide?
The InChIKey is FTLCQSYXLGKBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12-17(21)19(14-4-2-3-5-15(14)23-12)8-6-16(20)18-10-13-7-9-22-11-13/h2-5,12-13H,6-11H2,1H3,(H,18,20).
What are the key properties of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide?
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide has a molecular weight of 318.37 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide is sourced from PubChem (CID 51079032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).