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

C14H19N3O2 — CID 115207414

IUPAC6-[azetidin-3-ylmethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
SMILESCN(CC1CNC1)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H19N3O2/c1-16(8-10-6-15-7-10)11-3-4-13-12(5-11)17(2)14(18)9-19-13/h3-5,10,15H,6-9H2,1-2H3
InChIKeyHTHLMZSTSKHXSL-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.70
Rot. Bonds3

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

6-[azetidin-3-ylmethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 115207414) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-[azetidin-3-ylmethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[azetidin-3-ylmethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
PubChem CID115207414
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name6-[azetidin-3-ylmethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
SMILESCN(CC1CNC1)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H19N3O2/c1-16(8-10-6-15-7-10)11-3-4-13-12(5-11)17(2)14(18)9-19-13/h3-5,10,15H,6-9H2,1-2H3
InChIKeyHTHLMZSTSKHXSL-UHFFFAOYSA-N
XLogP0.70
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 115214739
6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 82499032
N-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 115191036
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid
CID 115141247
4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one
CID 116963361
4-methyl-6-(3-methylpiperazin-2-yl)-1,4-benzoxazin-3-one
CID 116829262
3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid
CID 82310015
4-methyl-6-piperidin-4-yloxy-1,4-benzoxazin-3-one
CID 22326696
N-(azetidin-3-ylmethyl)-4-fluoro-N,3-dimethylaniline
CID 115207341
6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one
CID 118920596
N-(azetidin-3-ylmethyl)-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 115207340

Frequently Asked Questions

What is the IUPAC name of 6-[azetidin-3-ylmethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[azetidin-3-ylmethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one (CID 115207414) is 6-[azetidin-3-ylmethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[azetidin-3-ylmethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[azetidin-3-ylmethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one is CN(CC1CNC1)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 6-[azetidin-3-ylmethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is HTHLMZSTSKHXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-16(8-10-6-15-7-10)11-3-4-13-12(5-11)17(2)14(18)9-19-13/h3-5,10,15H,6-9H2,1-2H3.
What are the key properties of 6-[azetidin-3-ylmethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one?
6-[azetidin-3-ylmethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[azetidin-3-ylmethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 115207414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).