6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one

C16H24N2O2 — CID 43129967

IUPAC6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
SMILESCCCCCCC(C)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H24N2O2/c1-3-4-5-6-7-12(2)17-13-8-9-15-14(10-13)18-16(19)11-20-15/h8-10,12,17H,3-7,11H2,1-2H3,(H,18,19)
InChIKeyYVFQOFLLCUVCSL-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.79
Rot. Bonds7

About 6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one

6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 43129967) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
PubChem CID43129967
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
SMILESCCCCCCC(C)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H24N2O2/c1-3-4-5-6-7-12(2)17-13-8-9-15-14(10-13)18-16(19)11-20-15/h8-10,12,17H,3-7,11H2,1-2H3,(H,18,19)
InChIKeyYVFQOFLLCUVCSL-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one
CID 63436729
6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one
CID 114752368
6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43692838
N-octan-2-yl-1,3-benzodioxol-5-amine
CID 43129908
N-(3-oxo-4H-1,4-benzoxazin-6-yl)butane-1-sulfonamide
CID 110778091
N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43129743
2-amino-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 61250377
2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine
CID 43676290
6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 42958027
6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43181500
6-(hexan-2-ylamino)-1,4-dihydroquinoxaline-2,3-dione
CID 43786681

Frequently Asked Questions

What is the IUPAC name of 6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one (CID 43129967) is 6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one is CCCCCCC(C)Nc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is YVFQOFLLCUVCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-4-5-6-7-12(2)17-13-8-9-15-14(10-13)18-16(19)11-20-15/h8-10,12,17H,3-7,11H2,1-2H3,(H,18,19).
What are the key properties of 6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one?
6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 276.38 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43129967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).