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

C25H25Cl2N3O3 — CID 6293169

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

3,4-dichloro-N-[1-[(2Z)-2-[(4-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 6293169) has the molecular formula C25H25Cl2N3O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is 3,4-dichloro-N-[1-[(2Z)-2-[(4-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[1-[(2Z)-2-[(4-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 6293169
• Molecular Formula: C25H25Cl2N3O3
• Molecular Weight: 486.40 g/mol
• Exact Mass: 485.13
• IUPAC Name: 3,4-dichloro-N-[1-[(2Z)-2-[(4-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CCOc1ccc(/C=N\NC(=O)C(NC(=O)c2ccc(Cl)c(Cl)c2)C(C)C)c2ccccc12
• InChI: InChI=1S/C25H25Cl2N3O3/c1-4-33-22-12-10-17(18-7-5-6-8-19(18)22)14-28-30-25(32)23(15(2)3)29-24(31)16-9-11-20(26)21(27)13-16/h5-15,23H,4H2,1-3H3,(H,29,31)(H,30,32)/b28-14-
• InChIKey: ODSKMWOLBDBLCU-MUXKCCDJSA-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 3,4-dichloro-N-[1-[(2Z)-2-[(4-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 3,4-dichloro-N-[1-[(2Z)-2-[(4-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 6293169) is 3,4-dichloro-N-[1-[(2Z)-2-[(4-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[1-[(2Z)-2-[(4-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is CCOc1ccc(/C=N\NC(=O)C(NC(=O)c2ccc(Cl)c(Cl)c2)C(C)C)c2ccccc12.

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

The InChIKey is ODSKMWOLBDBLCU-MUXKCCDJSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3/c1-4-33-22-12-10-17(18-7-5-6-8-19(18)22)14-28-30-25(32)23(15(2)3)29-24(31)16-9-11-20(26)21(27)13-16/h5-15,23H,4H2,1-3H3,(H,29,31)(H,30,32)/b28-14-.

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

3,4-dichloro-N-[1-[(2Z)-2-[(4-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 3,4-dichloro-N-[1-[(2Z)-2-[(4-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 6293169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).