3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide

C25H32N2O3 — CID 4603306

IUPAC3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCNC(=O)c1cccc(CN2C(=O)COc3ccc(C(C)(C)C)cc32)c1
InChIInChI=1S/C25H32N2O3/c1-17(2)11-12-26-24(29)19-8-6-7-18(13-19)15-27-21-14-20(25(3,4)5)9-10-22(21)30-16-23(27)28/h6-10,13-14,17H,11-12,15-16H2,1-5H3,(H,26,29)
InChIKeyAXMXEHUHZKCFCE-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.69
Rot. Bonds6

About 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide

3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide (PubChem CID 4603306) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide
PubChem CID4603306
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCNC(=O)c1cccc(CN2C(=O)COc3ccc(C(C)(C)C)cc32)c1
InChIInChI=1S/C25H32N2O3/c1-17(2)11-12-26-24(29)19-8-6-7-18(13-19)15-27-21-14-20(25(3,4)5)9-10-22(21)30-16-23(27)28/h6-10,13-14,17H,11-12,15-16H2,1-5H3,(H,26,29)
InChIKeyAXMXEHUHZKCFCE-UHFFFAOYSA-N
XLogP4.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 4626620
3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 3550394
3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 4218925
N-(furan-2-ylmethyl)-3-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide
CID 4615432
4-benzyl-N-(2-methoxyethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023793
3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-cyclopropylbenzamide
CID 3663025
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methylpropyl)acetamide
CID 42787928
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 4221788
4-[(3-chlorophenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645562
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4648127
N-[2-(2,4-dichlorophenyl)ethyl]-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide
CID 5017980
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 15994004

Frequently Asked Questions

What is the IUPAC name of 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide?
The IUPAC name of 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide (CID 4603306) is 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide is CC(C)CCNC(=O)c1cccc(CN2C(=O)COc3ccc(C(C)(C)C)cc32)c1.
What is the InChIKey of 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide?
The InChIKey is AXMXEHUHZKCFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-17(2)11-12-26-24(29)19-8-6-7-18(13-19)15-27-21-14-20(25(3,4)5)9-10-22(21)30-16-23(27)28/h6-10,13-14,17H,11-12,15-16H2,1-5H3,(H,26,29).
What are the key properties of 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide?
3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide has a molecular weight of 408.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 4603306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).