N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide

C25H30N2O5 — CID 42846860

IUPACN-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
SMILESCCCCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccc(C)cc3)cc21
InChIInChI=1S/C25H30N2O5/c1-3-4-13-26-24(29)6-5-14-27-21-15-19(9-12-23(21)32-17-25(27)30)22(28)16-31-20-10-7-18(2)8-11-20/h7-12,15H,3-6,13-14,16-17H2,1-2H3,(H,26,29)
InChIKeyJNLWWKNBDLAESZ-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.68
Rot. Bonds11

About N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide

N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide (PubChem CID 42846860) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide.

Molecular Properties

Compound NameN-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
PubChem CID42846860
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC NameN-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
SMILESCCCCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccc(C)cc3)cc21
InChIInChI=1S/C25H30N2O5/c1-3-4-13-26-24(29)6-5-14-27-21-15-19(9-12-23(21)32-17-25(27)30)22(28)16-31-20-10-7-18(2)8-11-20/h7-12,15H,3-6,13-14,16-17H2,1-2H3,(H,26,29)
InChIKeyJNLWWKNBDLAESZ-UHFFFAOYSA-N
XLogP3.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.68
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

N-(3-methoxypropyl)-4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]butanamide
CID 46035285
4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 42846857
4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
CID 42846928
4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 42846833
N-ethyl-4-[6-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 42846777
4-[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846769
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-chloro-4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
CID 46035319
4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846807
4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93319592
4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846779
N-cyclohexyl-4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 46035371

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide?
The IUPAC name of N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide (CID 42846860) is N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide.
What is the SMILES notation for N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide?
The canonical SMILES for N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide is CCCCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccc(C)cc3)cc21.
What is the InChIKey of N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide?
The InChIKey is JNLWWKNBDLAESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-3-4-13-26-24(29)6-5-14-27-21-15-19(9-12-23(21)32-17-25(27)30)22(28)16-31-20-10-7-18(2)8-11-20/h7-12,15H,3-6,13-14,16-17H2,1-2H3,(H,26,29).
What are the key properties of N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide?
N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide has a molecular weight of 438.52 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide is sourced from PubChem (CID 42846860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).