6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one

C16H24N2O2 — CID 114752368

IUPAC6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one
SMILESCCCCCCC(NC)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H24N2O2/c1-3-4-5-6-7-13(17-2)12-8-9-15-14(10-12)18-16(19)11-20-15/h8-10,13,17H,3-7,11H2,1-2H3,(H,18,19)
InChIKeyDUHYEJHPSDCCBF-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.25
Rot. Bonds7

About 6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one

6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one (PubChem CID 114752368) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one
PubChem CID114752368
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one
SMILESCCCCCCC(NC)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H24N2O2/c1-3-4-5-6-7-13(17-2)12-8-9-15-14(10-12)18-16(19)11-20-15/h8-10,13,17H,3-7,11H2,1-2H3,(H,18,19)
InChIKeyDUHYEJHPSDCCBF-UHFFFAOYSA-N
XLogP3.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one
CID 43497611
6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 116952795
6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one
CID 63436729
6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43129967
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 114752371
6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one
CID 114874374
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylnonan-1-amine
CID 65450080
2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 116954205
6-[2-methyl-1-(propylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43497613

Frequently Asked Questions

What is the IUPAC name of 6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one (CID 114752368) is 6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one is CCCCCCC(NC)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is DUHYEJHPSDCCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-4-5-6-7-13(17-2)12-8-9-15-14(10-12)18-16(19)11-20-15/h8-10,13,17H,3-7,11H2,1-2H3,(H,18,19).
What are the key properties of 6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one?
6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 276.38 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 114752368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).