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

C15H19N3O4 — CID 39162227

IUPAC3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
SMILESCC(=O)c1ccc2c(c1)N(CCC(=O)NCCN)C(=O)CO2
InChIInChI=1S/C15H19N3O4/c1-10(19)11-2-3-13-12(8-11)18(15(21)9-22-13)7-4-14(20)17-6-5-16/h2-3,8H,4-7,9,16H2,1H3,(H,17,20)
InChIKeyXPNWRYNNGNKUKR-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.08
Rot. Bonds6

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

3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide (PubChem CID 39162227) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide.

Molecular Properties

Compound Name3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
PubChem CID39162227
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
SMILESCC(=O)c1ccc2c(c1)N(CCC(=O)NCCN)C(=O)CO2
InChIInChI=1S/C15H19N3O4/c1-10(19)11-2-3-13-12(8-11)18(15(21)9-22-13)7-4-14(20)17-6-5-16/h2-3,8H,4-7,9,16H2,1H3,(H,17,20)
InChIKeyXPNWRYNNGNKUKR-UHFFFAOYSA-N
XLogP0.08
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

N-(2-aminoethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 39163215
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)butanamide
CID 42786133
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide
CID 42786144
4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 82033065
2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
CID 82032417
N-[2-(dimethylamino)ethyl]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46246200
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide
CID 3250619
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 3542714
3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide
CID 117100010
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943
7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100005
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686

Frequently Asked Questions

What is the IUPAC name of 3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide?
The IUPAC name of 3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide (CID 39162227) is 3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide.
What is the SMILES notation for 3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide?
The canonical SMILES for 3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide is CC(=O)c1ccc2c(c1)N(CCC(=O)NCCN)C(=O)CO2.
What is the InChIKey of 3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide?
The InChIKey is XPNWRYNNGNKUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-10(19)11-2-3-13-12(8-11)18(15(21)9-22-13)7-4-14(20)17-6-5-16/h2-3,8H,4-7,9,16H2,1H3,(H,17,20).
What are the key properties of 3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide?
3-(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, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide is sourced from PubChem (CID 39162227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).