N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide

C18H16N2O3 — CID 1107361

IUPACN-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C18H16N2O3/c1-2-6-16(21)19-13-8-5-7-12(11-13)17-20-15-10-4-3-9-14(15)18(22)23-17/h3-5,7-11H,2,6H2,1H3,(H,19,21)
InChIKeyAGAVOXIXFXYFEG-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.59
Rot. Bonds4

About N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide

N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide (PubChem CID 1107361) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide.

Molecular Properties

Compound NameN-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide
PubChem CID1107361
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC NameN-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C18H16N2O3/c1-2-6-16(21)19-13-8-5-7-12(11-13)17-20-15-10-4-3-9-14(15)18(22)23-17/h3-5,7-11H,2,6H2,1H3,(H,19,21)
InChIKeyAGAVOXIXFXYFEG-UHFFFAOYSA-N
XLogP3.59
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide?
The IUPAC name of N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide (CID 1107361) is N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide.
What is the SMILES notation for N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide?
The canonical SMILES for N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide is CCCC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1.
What is the InChIKey of N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide?
The InChIKey is AGAVOXIXFXYFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-2-6-16(21)19-13-8-5-7-12(11-13)17-20-15-10-4-3-9-14(15)18(22)23-17/h3-5,7-11H,2,6H2,1H3,(H,19,21).
What are the key properties of N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide?
N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide has a molecular weight of 308.34 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide is sourced from PubChem (CID 1107361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).