N-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide

C20H19N5O7 — CID 46494459

IUPACN-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide
SMILESNC(=O)CNC(=O)c1ccc(CNC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C20H19N5O7/c21-17(26)9-23-20(29)13-3-1-12(2-4-13)8-22-18(27)10-24-15-7-14(25(30)31)5-6-16(15)32-11-19(24)28/h1-7H,8-11H2,(H2,21,26)(H,22,27)(H,23,29)
InChIKeyIYGIUTYBCVZOHR-UHFFFAOYSA-N
MW441.40 g/mol
LogP-0.15
Rot. Bonds8

About N-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide

N-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide (PubChem CID 46494459) has the molecular formula C20H19N5O7 and a molecular weight of 441.40 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide
PubChem CID46494459
Molecular FormulaC20H19N5O7
Molecular Weight441.40 g/mol
Exact Mass441.13
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide
SMILESNC(=O)CNC(=O)c1ccc(CNC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C20H19N5O7/c21-17(26)9-23-20(29)13-3-1-12(2-4-13)8-22-18(27)10-24-15-7-14(25(30)31)5-6-16(15)32-11-19(24)28/h1-7H,8-11H2,(H2,21,26)(H,22,27)(H,23,29)
InChIKeyIYGIUTYBCVZOHR-UHFFFAOYSA-N
XLogP-0.15
TPSA173.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide with MolForge

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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-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24628961
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-(3-phenylpropyl)acetamide
CID 35806835
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
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55800678
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24640172
N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 32814748
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide (CID 46494459) is N-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide is NC(=O)CNC(=O)c1ccc(CNC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide?
The InChIKey is IYGIUTYBCVZOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O7/c21-17(26)9-23-20(29)13-3-1-12(2-4-13)8-22-18(27)10-24-15-7-14(25(30)31)5-6-16(15)32-11-19(24)28/h1-7H,8-11H2,(H2,21,26)(H,22,27)(H,23,29).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide has a molecular weight of 441.40 g/mol, XLogP of -0.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]benzamide is sourced from PubChem (CID 46494459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).