2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

C14H19N3O3 — CID 82025884

IUPAC2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCCC(N)c1ccc2c(c1)N(CC(N)=O)C(=O)C(C)O2
InChIInChI=1S/C14H19N3O3/c1-3-10(15)9-4-5-12-11(6-9)17(7-13(16)18)14(19)8(2)20-12/h4-6,8,10H,3,7,15H2,1-2H3,(H2,16,18)
InChIKeyIXQRHAGVJBWPIY-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.70
Rot. Bonds4

About 2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 82025884) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound Name2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID82025884
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCCC(N)c1ccc2c(c1)N(CC(N)=O)C(=O)C(C)O2
InChIInChI=1S/C14H19N3O3/c1-3-10(15)9-4-5-12-11(6-9)17(7-13(16)18)14(19)8(2)20-12/h4-6,8,10H,3,7,15H2,1-2H3,(H2,16,18)
InChIKeyIXQRHAGVJBWPIY-UHFFFAOYSA-N
XLogP0.70
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(1-aminobutyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82028591
6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 82028534
6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82025915
6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82028506
6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82028572
2-(2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 53016064
2-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82338407
4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82057830
6-(1-amino-2,2-dimethylpropyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82028570
ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 7242054
6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
CID 82028550
6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339958

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of 2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 82025884) is 2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for 2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for 2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is CCC(N)c1ccc2c(c1)N(CC(N)=O)C(=O)C(C)O2.
What is the InChIKey of 2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is IXQRHAGVJBWPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-10(15)9-4-5-12-11(6-9)17(7-13(16)18)14(19)8(2)20-12/h4-6,8,10H,3,7,15H2,1-2H3,(H2,16,18).
What are the key properties of 2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 277.32 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 82025884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).