4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one

C13H19N3O2 — CID 115227035

IUPAC4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one
SMILESCNCN(C)Cc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H19N3O2/c1-14-9-15(2)7-10-4-5-12-11(6-10)16(3)13(17)8-18-12/h4-6,14H,7-9H2,1-3H3
InChIKeyHCTJJRIUEJQAGS-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.65
Rot. Bonds4

About 4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one

4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one (PubChem CID 115227035) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one
PubChem CID115227035
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one
SMILESCNCN(C)Cc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H19N3O2/c1-14-9-15(2)7-10-4-5-12-11(6-10)16(3)13(17)8-18-12/h4-6,14H,7-9H2,1-3H3
InChIKeyHCTJJRIUEJQAGS-UHFFFAOYSA-N
XLogP0.65
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methyl-6-[2-(methylamino)butyl]-1,4-benzoxazin-3-one
CID 82254613
6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 115227033
4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 110770394
6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 115226078
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]ethanesulfonamide
CID 110783601
N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115194115
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-2-oxopropanamide
CID 115175658
6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one
CID 96663294
4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one
CID 115234746
N-benzyl-N-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770404
6-(3-aminobutyl)-4-methyl-1,4-benzoxazin-3-one
CID 82475924
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-(2-methylpropyl)acetamide
CID 110770379

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one (CID 115227035) is 4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one is CNCN(C)Cc1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one?
The InChIKey is HCTJJRIUEJQAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-14-9-15(2)7-10-4-5-12-11(6-10)16(3)13(17)8-18-12/h4-6,14H,7-9H2,1-3H3.
What are the key properties of 4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one?
4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 115227035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).