2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide

C19H19N3O5 — CID 35806835

IUPAC2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCCc1ccccc1
InChIInChI=1S/C19H19N3O5/c23-18(20-10-4-7-14-5-2-1-3-6-14)12-21-16-11-15(22(25)26)8-9-17(16)27-13-19(21)24/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,20,23)
InChIKeyLWOJDDJFVIDNTD-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.07
Rot. Bonds7

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

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide (PubChem CID 35806835) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
PubChem CID35806835
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCCc1ccccc1
InChIInChI=1S/C19H19N3O5/c23-18(20-10-4-7-14-5-2-1-3-6-14)12-21-16-11-15(22(25)26)8-9-17(16)27-13-19(21)24/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,20,23)
InChIKeyLWOJDDJFVIDNTD-UHFFFAOYSA-N
XLogP2.07
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 32814748
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 55861753
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-prop-2-enylacetamide
CID 9076666
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
N-[2-(N-ethyl-2-methylanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 46478783
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119445560
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 33042223
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 46857160
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55856777

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide (CID 35806835) is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide is O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCCc1ccccc1.
What is the InChIKey of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide?
The InChIKey is LWOJDDJFVIDNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c23-18(20-10-4-7-14-5-2-1-3-6-14)12-21-16-11-15(22(25)26)8-9-17(16)27-13-19(21)24/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,20,23).
What are the key properties of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide?
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide has a molecular weight of 369.38 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 35806835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).