4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide

C18H24N2O5 — CID 42786144

IUPAC4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide
SMILESCOCCCNC(=O)CCCN1C(=O)COc2ccc(C(C)=O)cc21
InChIInChI=1S/C18H24N2O5/c1-13(21)14-6-7-16-15(11-14)20(18(23)12-25-16)9-3-5-17(22)19-8-4-10-24-2/h6-7,11H,3-5,8-10,12H2,1-2H3,(H,19,22)
InChIKeySYDKHTZBTFJQDT-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.55
Rot. Bonds9

About 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide

4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide (PubChem CID 42786144) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide.

Molecular Properties

Compound Name4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide
PubChem CID42786144
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide
SMILESCOCCCNC(=O)CCCN1C(=O)COc2ccc(C(C)=O)cc21
InChIInChI=1S/C18H24N2O5/c1-13(21)14-6-7-16-15(11-14)20(18(23)12-25-16)9-3-5-17(22)19-8-4-10-24-2/h6-7,11H,3-5,8-10,12H2,1-2H3,(H,19,22)
InChIKeySYDKHTZBTFJQDT-UHFFFAOYSA-N
XLogP1.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)butanamide
CID 42786133
N-(3-methoxypropyl)-4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]butanamide
CID 46035285
3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
CID 39162227
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]butanamide
CID 3250619
N-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide
CID 46035435
4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
CID 42846928
4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 82033065
4-[6-[2-(2-chloro-4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
CID 46035319
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 3542714
N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 42846860
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 4104320
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 3252883

Frequently Asked Questions

What is the IUPAC name of 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide?
The IUPAC name of 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide (CID 42786144) is 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide.
What is the SMILES notation for 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide?
The canonical SMILES for 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide is COCCCNC(=O)CCCN1C(=O)COc2ccc(C(C)=O)cc21.
What is the InChIKey of 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide?
The InChIKey is SYDKHTZBTFJQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-13(21)14-6-7-16-15(11-14)20(18(23)12-25-16)9-3-5-17(22)19-8-4-10-24-2/h6-7,11H,3-5,8-10,12H2,1-2H3,(H,19,22).
What are the key properties of 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide?
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide has a molecular weight of 348.40 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide is sourced from PubChem (CID 42786144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).