N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide

C21H23N3O4 — CID 51971211

IUPACN-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C21H23N3O4/c1-14(8-9-15-6-4-3-5-7-15)22-20(26)21(27)23-16-10-11-18-17(12-16)24(2)19(25)13-28-18/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,22,26)(H,23,27)/t14-/m0/s1
InChIKeyCLVCEXZWIJXBNO-AWEZNQCLSA-N
MW381.43 g/mol
LogP2.12
Rot. Bonds5

About N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide

N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide (PubChem CID 51971211) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide.

Molecular Properties

Compound NameN-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide
PubChem CID51971211
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C21H23N3O4/c1-14(8-9-15-6-4-3-5-7-15)22-20(26)21(27)23-16-10-11-18-17(12-16)24(2)19(25)13-28-18/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,22,26)(H,23,27)/t14-/m0/s1
InChIKeyCLVCEXZWIJXBNO-AWEZNQCLSA-N
XLogP2.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 115179617
2-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanamide;hydrochloride
CID 119322353
2-(3-chlorophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110778138
3-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119781434
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-3-phenylpropanamide
CID 110778369
(2R)-2-(2-fluorophenoxy)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 51583881
3-(2-methoxyphenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 110778123
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(4-methylphenyl)acetamide
CID 110778134
N-(3-hydroxyphenyl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide
CID 51973354
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoacetamide
CID 51049026
4-(3-oxo-1,4-benzoxazin-4-yl)-N-(4-phenylbutan-2-yl)butanamide
CID 4653840
(2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119781420

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide?
The IUPAC name of N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide (CID 51971211) is N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide.
What is the SMILES notation for N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide?
The canonical SMILES for N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide is C[C@@H](CCc1ccccc1)NC(=O)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide?
The InChIKey is CLVCEXZWIJXBNO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14(8-9-15-6-4-3-5-7-15)22-20(26)21(27)23-16-10-11-18-17(12-16)24(2)19(25)13-28-18/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,22,26)(H,23,27)/t14-/m0/s1.
What are the key properties of N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide?
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide has a molecular weight of 381.43 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide is sourced from PubChem (CID 51971211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).