[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate

C23H25Cl2N3O5 — CID 4070021

About [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 4070021) has the molecular formula C23H25Cl2N3O5 and a molecular weight of 494.38 g/mol. Its IUPAC name is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

• Compound Name: [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
• PubChem CID: 4070021
• Molecular Formula: C23H25Cl2N3O5
• Molecular Weight: 494.38 g/mol
• Exact Mass: 493.12
• IUPAC Name: [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
• SMILES: CC1CC(C)CN(c2ccc(C(=O)OC(C)C(=O)Nc3cccc(Cl)c3Cl)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C23H25Cl2N3O5/c1-13-9-14(2)12-27(11-13)19-8-7-16(10-20(19)28(31)32)23(30)33-15(3)22(29)26-18-6-4-5-17(24)21(18)25/h4-8,10,13-15H,9,11-12H2,1-3H3,(H,26,29)
• InChIKey: OTKCOWCTUUTXNF-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.38
LogP ≤ 5	5.57
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-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?

The IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate (CID 4070021) is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate.

What is the SMILES notation for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?

The canonical SMILES for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate is CC1CC(C)CN(c2ccc(C(=O)OC(C)C(=O)Nc3cccc(Cl)c3Cl)cc2[N+](=O)[O-])C1.

What is the InChIKey of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?

The InChIKey is OTKCOWCTUUTXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O5/c1-13-9-14(2)12-27(11-13)19-8-7-16(10-20(19)28(31)32)23(30)33-15(3)22(29)26-18-6-4-5-17(24)21(18)25/h4-8,10,13-15H,9,11-12H2,1-3H3,(H,26,29).

What are the key properties of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 494.38 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 4070021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).