2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide

C23H28N2O3 — CID 46857160

IUPAC2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
SMILESCC(C)(C)c1ccc2c(c1)OCC(=O)N2CC(=O)NCCCc1ccccc1
InChIInChI=1S/C23H28N2O3/c1-23(2,3)18-11-12-19-20(14-18)28-16-22(27)25(19)15-21(26)24-13-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-12,14H,7,10,13,15-16H2,1-3H3,(H,24,26)
InChIKeyFAQJOMSRJRPVTB-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.46
Rot. Bonds6

About 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide

2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide (PubChem CID 46857160) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
PubChem CID46857160
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
SMILESCC(C)(C)c1ccc2c(c1)OCC(=O)N2CC(=O)NCCCc1ccccc1
InChIInChI=1S/C23H28N2O3/c1-23(2,3)18-11-12-19-20(14-18)28-16-22(27)25(19)15-21(26)24-13-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-12,14H,7,10,13,15-16H2,1-3H3,(H,24,26)
InChIKeyFAQJOMSRJRPVTB-UHFFFAOYSA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-hexylacetamide
CID 3411032
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 35806835
2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethylphenyl)acetamide
CID 51046889
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide
CID 82338764
N-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3660975
N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3660976
benzyl-butyl-[3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propyl]azanium
CID 3324481
2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 51046883
6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid
CID 119220106
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 51045402

Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide (CID 46857160) is 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide is CC(C)(C)c1ccc2c(c1)OCC(=O)N2CC(=O)NCCCc1ccccc1.
What is the InChIKey of 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide?
The InChIKey is FAQJOMSRJRPVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-23(2,3)18-11-12-19-20(14-18)28-16-22(27)25(19)15-21(26)24-13-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-12,14H,7,10,13,15-16H2,1-3H3,(H,24,26).
What are the key properties of 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide?
2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide has a molecular weight of 380.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 46857160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).