N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide

C20H20N4O6 — CID 134044678

IUPACN-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H20N4O6/c1-12(2)10-21-19(26)14-5-3-4-6-15(14)22-18(25)11-23-16-8-7-13(24(28)29)9-17(16)30-20(23)27/h3-9,12H,10-11H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyGUKYYTJZDCJHHQ-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.53
Rot. Bonds7

About N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide

N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide (PubChem CID 134044678) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
PubChem CID134044678
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC NameN-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H20N4O6/c1-12(2)10-21-19(26)14-5-3-4-6-15(14)22-18(25)11-23-16-8-7-13(24(28)29)9-17(16)30-20(23)27/h3-9,12H,10-11H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyGUKYYTJZDCJHHQ-UHFFFAOYSA-N
XLogP2.53
TPSA136.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-cyclopropyl-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 55366968
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
N-(2-methylpropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
CID 18089950
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60607243
N-(2,4-difluorophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9408977
N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35354487
2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415549
N-(2-chloro-4-nitrophenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 18886699
N-[2-(4-bromopyrazol-1-yl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55764460
N-(4-bromophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9400129
N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 78796795
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide?
The IUPAC name of N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide (CID 134044678) is N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide?
The canonical SMILES for N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide is CC(C)CNC(=O)c1ccccc1NC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide?
The InChIKey is GUKYYTJZDCJHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-12(2)10-21-19(26)14-5-3-4-6-15(14)22-18(25)11-23-16-8-7-13(24(28)29)9-17(16)30-20(23)27/h3-9,12H,10-11H2,1-2H3,(H,21,26)(H,22,25).
What are the key properties of N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide?
N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide has a molecular weight of 412.40 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide is sourced from PubChem (CID 134044678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).