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

C14H20N2O2 — CID 103930958

IUPAC6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
SMILESCCCC(CC)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H20N2O2/c1-3-5-10(4-2)15-11-6-7-13-12(8-11)16-14(17)9-18-13/h6-8,10,15H,3-5,9H2,1-2H3,(H,16,17)
InChIKeyFDIKUTRKPPSXPU-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.01
Rot. Bonds5

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

6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 103930958) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
PubChem CID103930958
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
SMILESCCCC(CC)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H20N2O2/c1-3-5-10(4-2)15-11-6-7-13-12(8-11)16-14(17)9-18-13/h6-8,10,15H,3-5,9H2,1-2H3,(H,16,17)
InChIKeyFDIKUTRKPPSXPU-UHFFFAOYSA-N
XLogP3.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43129967
2-amino-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 61250377
6-(hexan-3-ylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 103930986
6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one
CID 115254801
2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile
CID 115253534
N-(3-oxo-4H-1,4-benzoxazin-6-yl)butane-1-sulfonamide
CID 110778091
6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43181500
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-(1-cyclohexylethylamino)-4H-1,4-benzoxazin-3-one
CID 43767738
methyl 2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 115142185
6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one
CID 63436729
6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one
CID 115121906

Frequently Asked Questions

What is the IUPAC name of 6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one (CID 103930958) is 6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one is CCCC(CC)Nc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is FDIKUTRKPPSXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-5-10(4-2)15-11-6-7-13-12(8-11)16-14(17)9-18-13/h6-8,10,15H,3-5,9H2,1-2H3,(H,16,17).
What are the key properties of 6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one?
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 248.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103930958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).