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

C19H18N4O6 — CID 24628961

IUPACN-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(=O)Nc1ccc(CNC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C19H18N4O6/c1-12(24)21-14-4-2-13(3-5-14)9-20-18(25)10-22-16-8-15(23(27)28)6-7-17(16)29-11-19(22)26/h2-8H,9-11H2,1H3,(H,20,25)(H,21,24)
InChIKeyUMJZYYGZJYXGRS-UHFFFAOYSA-N
MW398.38 g/mol
LogP1.60
Rot. Bonds6

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

N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 24628961) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID24628961
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC NameN-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(=O)Nc1ccc(CNC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C19H18N4O6/c1-12(24)21-14-4-2-13(3-5-14)9-20-18(25)10-22-16-8-15(23(27)28)6-7-17(16)29-11-19(22)26/h2-8H,9-11H2,1H3,(H,20,25)(H,21,24)
InChIKeyUMJZYYGZJYXGRS-UHFFFAOYSA-N
XLogP1.60
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
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-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
N-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide
CID 46494459
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 33042223
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24640172
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 35806835
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55800678
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 24628961) is N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is CC(=O)Nc1ccc(CNC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is UMJZYYGZJYXGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-12(24)21-14-4-2-13(3-5-14)9-20-18(25)10-22-16-8-15(23(27)28)6-7-17(16)29-11-19(22)26/h2-8H,9-11H2,1H3,(H,20,25)(H,21,24).
What are the key properties of N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 398.38 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 24628961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).