4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide

C20H19ClN4O6 — CID 38956227

About 4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide

4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide (PubChem CID 38956227) has the molecular formula C20H19ClN4O6 and a molecular weight of 446.85 g/mol. Its IUPAC name is 4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
• PubChem CID: 38956227
• Molecular Formula: C20H19ClN4O6
• Molecular Weight: 446.85 g/mol
• Exact Mass: 446.10
• IUPAC Name: 4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
• SMILES: CN(C)C(=O)c1ccc(Cl)c(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)c1
• InChI: InChI=1S/C20H19ClN4O6/c1-23(2)19(27)12-5-7-14(21)15(10-12)22-18(26)4-3-9-24-16-8-6-13(25(29)30)11-17(16)31-20(24)28/h5-8,10-11H,3-4,9H2,1-2H3,(H,22,26)
• InChIKey: CYJNEEAJYZDLNY-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 127.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.85
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide?

The IUPAC name of 4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide (CID 38956227) is 4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide.

What is the SMILES notation for 4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide?

The canonical SMILES for 4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide is CN(C)C(=O)c1ccc(Cl)c(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)c1.

What is the InChIKey of 4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide?

The InChIKey is CYJNEEAJYZDLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O6/c1-23(2)19(27)12-5-7-14(21)15(10-12)22-18(26)4-3-9-24-16-8-6-13(25(29)30)11-17(16)31-20(24)28/h5-8,10-11H,3-4,9H2,1-2H3,(H,22,26).

What are the key properties of 4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide?

4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide has a molecular weight of 446.85 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide is sourced from PubChem (CID 38956227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).