[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate

C₁₆H₂₃N₃O₅ — CID 46623282

About [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 46623282) has the molecular formula C₁₆H₂₃N₃O₅ and a molecular weight of 337.38 g/mol. Its IUPAC name is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

• Compound Name: [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
• PubChem CID: 46623282
• Molecular Formula: C₁₆H₂₃N₃O₅
• Molecular Weight: 337.38 g/mol
• Exact Mass: 337.16
• IUPAC Name: [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
• SMILES: CC(C)CNC(=O)C(C)OC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C16H23N3O5/c1-10(2)9-17-15(20)11(3)24-16(21)12-6-7-13(18(4)5)14(8-12)19(22)23/h6-8,10-11H,9H2,1-5H3,(H,17,20)
• InChIKey: QHTKKFRDILPMLX-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.38
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?

The IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate (CID 46623282) is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate.

What is the SMILES notation for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?

The canonical SMILES for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate is CC(C)CNC(=O)C(C)OC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.

What is the InChIKey of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?

The InChIKey is QHTKKFRDILPMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-10(2)9-17-15(20)11(3)24-16(21)12-6-7-13(18(4)5)14(8-12)19(22)23/h6-8,10-11H,9H2,1-5H3,(H,17,20).

What are the key properties of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 337.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 46623282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46623282 — identifiers, structure, computed properties (public domain)

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