N-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C19H19N3O6 — CID 24546622

IUPACN-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCOc1ccccc1CN(C)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H19N3O6/c1-20(10-13-5-3-4-6-16(13)27-2)18(23)11-21-15-9-14(22(25)26)7-8-17(15)28-12-19(21)24/h3-9H,10-12H2,1-2H3
InChIKeyBAZLXEWZBGWASY-UHFFFAOYSA-N
MW385.38 g/mol
LogP1.99
Rot. Bonds6

About N-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 24546622) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID24546622
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC NameN-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCOc1ccccc1CN(C)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H19N3O6/c1-20(10-13-5-3-4-6-16(13)27-2)18(23)11-21-15-9-14(22(25)26)7-8-17(15)28-12-19(21)24/h3-9H,10-12H2,1-2H3
InChIKeyBAZLXEWZBGWASY-UHFFFAOYSA-N
XLogP1.99
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 46655412
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 33081787
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N,N-dimethyl-3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 11323826
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 55685063
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
N-methyl-N-(2-methylcyclohexyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 134020294
N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55546170
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
CID 58005522
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one
CID 103071991

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 24546622) is N-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is COc1ccccc1CN(C)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is BAZLXEWZBGWASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-20(10-13-5-3-4-6-16(13)27-2)18(23)11-21-15-9-14(22(25)26)7-8-17(15)28-12-19(21)24/h3-9H,10-12H2,1-2H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 385.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 24546622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).