(E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide

C26H33N3O4 — CID 130375143

About (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide

(E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide (PubChem CID 130375143) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide
• PubChem CID: 130375143
• Molecular Formula: C26H33N3O4
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.25
• IUPAC Name: (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide
• SMILES: C/C(=C(/C#N)C(=O)NCCOCCOCCO)c1ccc2cc(N3CCCCC3)ccc2c1
• InChI: InChI=1S/C26H33N3O4/c1-20(25(19-27)26(31)28-9-13-32-15-16-33-14-12-30)21-5-6-23-18-24(8-7-22(23)17-21)29-10-3-2-4-11-29/h5-8,17-18,30H,2-4,9-16H2,1H3,(H,28,31)/b25-20+
• InChIKey: JXCJUHQADVUSLY-LKUDQCMESA-N
• XLogP: 3.27
• TPSA: 94.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide?

The IUPAC name of (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide (CID 130375143) is (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide?

The canonical SMILES for (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide is C/C(=C(/C#N)C(=O)NCCOCCOCCO)c1ccc2cc(N3CCCCC3)ccc2c1.

What is the InChIKey of (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide?

The InChIKey is JXCJUHQADVUSLY-LKUDQCMESA-N. The full InChI is InChI=1S/C26H33N3O4/c1-20(25(19-27)26(31)28-9-13-32-15-16-33-14-12-30)21-5-6-23-18-24(8-7-22(23)17-21)29-10-3-2-4-11-29/h5-8,17-18,30H,2-4,9-16H2,1H3,(H,28,31)/b25-20+.

What are the key properties of (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide?

(E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide has a molecular weight of 451.57 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide is sourced from PubChem (CID 130375143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).