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

C20H21N3O5 — CID 51231471

IUPACN-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCc1ccc(C(C)NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C20H21N3O5/c1-3-14-4-6-15(7-5-14)13(2)21-19(24)11-22-17-10-16(23(26)27)8-9-18(17)28-12-20(22)25/h4-10,13H,3,11-12H2,1-2H3,(H,21,24)
InChIKeyIQDYJQFEVUJGGY-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.76
Rot. Bonds6

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

N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 51231471) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID51231471
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC NameN-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCc1ccc(C(C)NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C20H21N3O5/c1-3-14-4-6-15(7-5-14)13(2)21-19(24)11-22-17-10-16(23(26)27)8-9-18(17)28-12-20(22)25/h4-10,13H,3,11-12H2,1-2H3,(H,21,24)
InChIKeyIQDYJQFEVUJGGY-UHFFFAOYSA-N
XLogP2.76
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9092085
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-propan-2-ylacetamide
CID 17416345
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 119665506
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55921975
N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24628961
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356
N'-ethyl-N'-(4-methylphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9092770

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 51231471) is N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is CCc1ccc(C(C)NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is IQDYJQFEVUJGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-3-14-4-6-15(7-5-14)13(2)21-19(24)11-22-17-10-16(23(26)27)8-9-18(17)28-12-20(22)25/h4-10,13H,3,11-12H2,1-2H3,(H,21,24).
What are the key properties of N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 383.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 51231471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).