6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one

C13H18N2O4 — CID 82028432

IUPAC6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one
SMILESCOCC(N)c1ccc2c(c1)N(COC)C(=O)CO2
InChIInChI=1S/C13H18N2O4/c1-17-6-10(14)9-3-4-12-11(5-9)15(8-18-2)13(16)7-19-12/h3-5,10H,6-8,14H2,1-2H3
InChIKeyKEOQQVRGVHOMKK-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.66
Rot. Bonds5

About 6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one

6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one (PubChem CID 82028432) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one
PubChem CID82028432
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one
SMILESCOCC(N)c1ccc2c(c1)N(COC)C(=O)CO2
InChIInChI=1S/C13H18N2O4/c1-17-6-10(14)9-3-4-12-11(5-9)15(8-18-2)13(16)7-19-12/h3-5,10H,6-8,14H2,1-2H3
InChIKeyKEOQQVRGVHOMKK-UHFFFAOYSA-N
XLogP0.66
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one
CID 82025924
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82028418
6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 82028450
6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 23148519
6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one
CID 82028356
6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82028456
4-(2-methoxyethyl)-7-propan-2-yl-1,4-benzoxazin-3-one
CID 59333197
6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 82028451
5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione
CID 54248592
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
methyl 4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4-hydroxybutanoate
CID 82347035

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one (CID 82028432) is 6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one is COCC(N)c1ccc2c(c1)N(COC)C(=O)CO2.
What is the InChIKey of 6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one?
The InChIKey is KEOQQVRGVHOMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-17-6-10(14)9-3-4-12-11(5-9)15(8-18-2)13(16)7-19-12/h3-5,10H,6-8,14H2,1-2H3.
What are the key properties of 6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one?
6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one has a molecular weight of 266.30 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82028432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).