Methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate

C₁₇H₂₂N₂O₃ — CID 163595540

About Methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate

Methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate (PubChem CID 163595540) has the molecular formula C₁₇H₂₂N₂O₃ and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate.

Molecular Properties

• Compound Name: Methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate
• PubChem CID: 163595540
• Molecular Formula: C₁₇H₂₂N₂O₃
• Molecular Weight: 302.37 g/mol
• Exact Mass: 302.16
• IUPAC Name: methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate
• SMILES: COC(=O)CCCCCCC(=O)Nc1ccc(CC#N)cc1
• InChI: InChI=1S/C17H22N2O3/c1-22-17(21)7-5-3-2-4-6-16(20)19-15-10-8-14(9-11-15)12-13-18/h8-11H,2-7,12H2,1H3,(H,19,20)
• InChIKey: GTDABFSZFWNDDN-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.37
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate?

The IUPAC name of Methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate (CID 163595540) is methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate.

What is the SMILES notation for Methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate?

The canonical SMILES for Methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)Nc1ccc(CC#N)cc1.

What is the InChIKey of Methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate?

The InChIKey is GTDABFSZFWNDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-22-17(21)7-5-3-2-4-6-16(20)19-15-10-8-14(9-11-15)12-13-18/h8-11H,2-7,12H2,1H3,(H,19,20).

What are the key properties of Methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate?

Methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate has a molecular weight of 302.37 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate is sourced from PubChem (CID 163595540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163595540 — identifiers, structure, computed properties (public domain)

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