2,4-dichloro-N-[1-[2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C25H25Cl2N3O3 — CID 3396650

About 2,4-dichloro-N-[1-[2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[1-[2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3396650) has the molecular formula C25H25Cl2N3O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[1-[2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 3396650
• Molecular Formula: C25H25Cl2N3O3
• Molecular Weight: 486.40 g/mol
• Exact Mass: 485.13
• IUPAC Name: 2,4-dichloro-N-[1-[2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CCOc1ccc2ccccc2c1C=NNC(=O)C(NC(=O)c1ccc(Cl)cc1Cl)C(C)C
• InChI: InChI=1S/C25H25Cl2N3O3/c1-4-33-22-12-9-16-7-5-6-8-18(16)20(22)14-28-30-25(32)23(15(2)3)29-24(31)19-11-10-17(26)13-21(19)27/h5-15,23H,4H2,1-3H3,(H,29,31)(H,30,32)
• InChIKey: DAENTXWCWFVROP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.40
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[1-[2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3396650) is 2,4-dichloro-N-[1-[2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[1-[2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[1-[2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is CCOc1ccc2ccccc2c1C=NNC(=O)C(NC(=O)c1ccc(Cl)cc1Cl)C(C)C.

What is the InChIKey of 2,4-dichloro-N-[1-[2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is DAENTXWCWFVROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3/c1-4-33-22-12-9-16-7-5-6-8-18(16)20(22)14-28-30-25(32)23(15(2)3)29-24(31)19-11-10-17(26)13-21(19)27/h5-15,23H,4H2,1-3H3,(H,29,31)(H,30,32).

What are the key properties of 2,4-dichloro-N-[1-[2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

2,4-dichloro-N-[1-[2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 486.40 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[1-[2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3396650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).