N-(8-acetyl-4-hexyl-3-oxo-1,4-benzoxazin-6-yl)-N-hexylacetamide

C24H36N2O4 — CID 139666360

IUPACN-(8-acetyl-4-hexyl-3-oxo-1,4-benzoxazin-6-yl)-N-hexylacetamide
SMILESCCCCCCN(C(C)=O)c1cc(C(C)=O)c2c(c1)N(CCCCCC)C(=O)CO2
InChIInChI=1S/C24H36N2O4/c1-5-7-9-11-13-25(19(4)28)20-15-21(18(3)27)24-22(16-20)26(23(29)17-30-24)14-12-10-8-6-2/h15-16H,5-14,17H2,1-4H3
InChIKeyKOIBQQCJLUZEGV-UHFFFAOYSA-N
MW416.56 g/mol
LogP5.13
Rot. Bonds12

About N-(8-acetyl-4-hexyl-3-oxo-1,4-benzoxazin-6-yl)-N-hexylacetamide

N-(8-acetyl-4-hexyl-3-oxo-1,4-benzoxazin-6-yl)-N-hexylacetamide (PubChem CID 139666360) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is N-(8-acetyl-4-hexyl-3-oxo-1,4-benzoxazin-6-yl)-N-hexylacetamide.

Molecular Properties

Compound NameN-(8-acetyl-4-hexyl-3-oxo-1,4-benzoxazin-6-yl)-N-hexylacetamide
PubChem CID139666360
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC NameN-(8-acetyl-4-hexyl-3-oxo-1,4-benzoxazin-6-yl)-N-hexylacetamide
SMILESCCCCCCN(C(C)=O)c1cc(C(C)=O)c2c(c1)N(CCCCCC)C(=O)CO2
InChIInChI=1S/C24H36N2O4/c1-5-7-9-11-13-25(19(4)28)20-15-21(18(3)27)24-22(16-20)26(23(29)17-30-24)14-12-10-8-6-2/h15-16H,5-14,17H2,1-4H3
InChIKeyKOIBQQCJLUZEGV-UHFFFAOYSA-N
XLogP5.13
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(8-acetyl-4-hexyl-3-oxo-1,4-benzoxazin-6-yl)-N-hexylacetamide?
The IUPAC name of N-(8-acetyl-4-hexyl-3-oxo-1,4-benzoxazin-6-yl)-N-hexylacetamide (CID 139666360) is N-(8-acetyl-4-hexyl-3-oxo-1,4-benzoxazin-6-yl)-N-hexylacetamide.
What is the SMILES notation for N-(8-acetyl-4-hexyl-3-oxo-1,4-benzoxazin-6-yl)-N-hexylacetamide?
The canonical SMILES for N-(8-acetyl-4-hexyl-3-oxo-1,4-benzoxazin-6-yl)-N-hexylacetamide is CCCCCCN(C(C)=O)c1cc(C(C)=O)c2c(c1)N(CCCCCC)C(=O)CO2.
What is the InChIKey of N-(8-acetyl-4-hexyl-3-oxo-1,4-benzoxazin-6-yl)-N-hexylacetamide?
The InChIKey is KOIBQQCJLUZEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-5-7-9-11-13-25(19(4)28)20-15-21(18(3)27)24-22(16-20)26(23(29)17-30-24)14-12-10-8-6-2/h15-16H,5-14,17H2,1-4H3.
What are the key properties of N-(8-acetyl-4-hexyl-3-oxo-1,4-benzoxazin-6-yl)-N-hexylacetamide?
N-(8-acetyl-4-hexyl-3-oxo-1,4-benzoxazin-6-yl)-N-hexylacetamide has a molecular weight of 416.56 g/mol, XLogP of 5.13, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-acetyl-4-hexyl-3-oxo-1,4-benzoxazin-6-yl)-N-hexylacetamide is sourced from PubChem (CID 139666360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).