2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide

C15H19N3O4 — CID 82032417

IUPAC2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
SMILESCC(=O)c1ccc2c(c1)N(C(C)C(=O)NCCN)C(=O)CO2
InChIInChI=1S/C15H19N3O4/c1-9(15(21)17-6-5-16)18-12-7-11(10(2)19)3-4-13(12)22-8-14(18)20/h3-4,7,9H,5-6,8,16H2,1-2H3,(H,17,21)
InChIKeyPMPGCCHVXRTANN-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.08
Rot. Bonds5

About 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide

2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide (PubChem CID 82032417) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide.

Molecular Properties

Compound Name2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
PubChem CID82032417
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
SMILESCC(=O)c1ccc2c(c1)N(C(C)C(=O)NCCN)C(=O)CO2
InChIInChI=1S/C15H19N3O4/c1-9(15(21)17-6-5-16)18-12-7-11(10(2)19)3-4-13(12)22-8-14(18)20/h3-4,7,9H,5-6,8,16H2,1-2H3,(H,17,21)
InChIKeyPMPGCCHVXRTANN-UHFFFAOYSA-N
XLogP0.08
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 82019545
3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
CID 39162227
methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 82019547
(2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93290582
2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide
CID 42846500
(2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide
CID 93319294
(2R)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide
CID 93319293
(2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93319396
N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034586
2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 117041985
(2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 93319140
2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 46034798

Frequently Asked Questions

What is the IUPAC name of 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide?
The IUPAC name of 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide (CID 82032417) is 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide.
What is the SMILES notation for 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide?
The canonical SMILES for 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide is CC(=O)c1ccc2c(c1)N(C(C)C(=O)NCCN)C(=O)CO2.
What is the InChIKey of 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide?
The InChIKey is PMPGCCHVXRTANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-9(15(21)17-6-5-16)18-12-7-11(10(2)19)3-4-13(12)22-8-14(18)20/h3-4,7,9H,5-6,8,16H2,1-2H3,(H,17,21).
What are the key properties of 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide?
2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide has a molecular weight of 305.33 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide is sourced from PubChem (CID 82032417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).