N-[(3,4-dimethylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide

C25H22N2O4 — CID 67044373

IUPACN-[(3,4-dimethylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide
SMILESCc1ccc(CNC(=O)c2ccccc2C(=O)c2ccc3c(c2)NC(=O)CO3)cc1C
InChIInChI=1S/C25H22N2O4/c1-15-7-8-17(11-16(15)2)13-26-25(30)20-6-4-3-5-19(20)24(29)18-9-10-22-21(12-18)27-23(28)14-31-22/h3-12H,13-14H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyARUNTPLMLOKJJT-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.80
Rot. Bonds5

About N-[(3,4-dimethylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide

N-[(3,4-dimethylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide (PubChem CID 67044373) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide
PubChem CID67044373
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide
SMILESCc1ccc(CNC(=O)c2ccccc2C(=O)c2ccc3c(c2)NC(=O)CO3)cc1C
InChIInChI=1S/C25H22N2O4/c1-15-7-8-17(11-16(15)2)13-26-25(30)20-6-4-3-5-19(20)24(29)18-9-10-22-21(12-18)27-23(28)14-31-22/h3-12H,13-14H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyARUNTPLMLOKJJT-UHFFFAOYSA-N
XLogP3.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 847892
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
N-[(4-fluorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53013560
N-(furan-2-ylmethyl)-2-(3-methylidene-4H-1,4-benzoxazine-6-carbonyl)benzamide
CID 59593489
N-[(3-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770256
4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110789900
N-[(2-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023814
6-(2-methylfuran-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463267
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-indole-5-carboxamide
CID 59802724
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]quinoxaline-6-carboxamide
CID 59802654
6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
CID 43161468

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide (CID 67044373) is N-[(3,4-dimethylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide is Cc1ccc(CNC(=O)c2ccccc2C(=O)c2ccc3c(c2)NC(=O)CO3)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide?
The InChIKey is ARUNTPLMLOKJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-15-7-8-17(11-16(15)2)13-26-25(30)20-6-4-3-5-19(20)24(29)18-9-10-22-21(12-18)27-23(28)14-31-22/h3-12H,13-14H2,1-2H3,(H,26,30)(H,27,28).
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide?
N-[(3,4-dimethylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide has a molecular weight of 414.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide is sourced from PubChem (CID 67044373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).