N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C20H21N3O6 — CID 55887556

IUPACN-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCc1cc(OC(C)C)ccc1NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H21N3O6/c1-12(2)29-15-5-6-16(13(3)8-15)21-19(24)10-22-17-9-14(23(26)27)4-7-18(17)28-11-20(22)25/h4-9,12H,10-11H2,1-3H3,(H,21,24)
InChIKeyPXJBDKYBHWMNEK-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.05
Rot. Bonds6

About N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 55887556) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID55887556
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC NameN-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCc1cc(OC(C)C)ccc1NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H21N3O6/c1-12(2)29-15-5-6-16(13(3)8-15)21-19(24)10-22-17-9-14(23(26)27)4-7-18(17)28-11-20(22)25/h4-9,12H,10-11H2,1-3H3,(H,21,24)
InChIKeyPXJBDKYBHWMNEK-UHFFFAOYSA-N
XLogP3.05
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
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

methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 9088291
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 17430908
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55985098
2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide
CID 46520127
N-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55896284
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
N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 51231471
N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 119665506

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 55887556) is N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is Cc1cc(OC(C)C)ccc1NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is PXJBDKYBHWMNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-12(2)29-15-5-6-16(13(3)8-15)21-19(24)10-22-17-9-14(23(26)27)4-7-18(17)28-11-20(22)25/h4-9,12H,10-11H2,1-3H3,(H,21,24).
What are the key properties of N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 399.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 55887556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).