1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylpiperidine-3-carboxamide

C33H50N4O8 — CID 170620914

About 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylpiperidine-3-carboxamide

1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylpiperidine-3-carboxamide (PubChem CID 170620914) has the molecular formula C33H50N4O8 and a molecular weight of 630.78 g/mol. Its IUPAC name is 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylpiperidine-3-carboxamide
• PubChem CID: 170620914
• Molecular Formula: C33H50N4O8
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.36
• IUPAC Name: 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylpiperidine-3-carboxamide
• SMILES: CC(C)(C)/C=C(\C#N)C(=O)N1CC(C(=O)NCCOCCOCCOCCOCCOCCNC=O)CC(c2ccccc2)C1
• InChI: InChI=1S/C33H50N4O8/c1-33(2,3)22-30(23-34)32(40)37-24-28(27-7-5-4-6-8-27)21-29(25-37)31(39)36-10-12-42-14-16-44-18-20-45-19-17-43-15-13-41-11-9-35-26-38/h4-8,22,26,28-29H,9-21,24-25H2,1-3H3,(H,35,38)(H,36,39)/b30-22+
• InChIKey: GSPDUBLXFGWFSA-JBASAIQMSA-N
• XLogP: 2.06
• TPSA: 148.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylpiperidine-3-carboxamide?

The IUPAC name of 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylpiperidine-3-carboxamide (CID 170620914) is 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylpiperidine-3-carboxamide.

What is the SMILES notation for 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylpiperidine-3-carboxamide?

The canonical SMILES for 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylpiperidine-3-carboxamide is CC(C)(C)/C=C(\C#N)C(=O)N1CC(C(=O)NCCOCCOCCOCCOCCOCCNC=O)CC(c2ccccc2)C1.

What is the InChIKey of 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylpiperidine-3-carboxamide?

The InChIKey is GSPDUBLXFGWFSA-JBASAIQMSA-N. The full InChI is InChI=1S/C33H50N4O8/c1-33(2,3)22-30(23-34)32(40)37-24-28(27-7-5-4-6-8-27)21-29(25-37)31(39)36-10-12-42-14-16-44-18-20-45-19-17-43-15-13-41-11-9-35-26-38/h4-8,22,26,28-29H,9-21,24-25H2,1-3H3,(H,35,38)(H,36,39)/b30-22+.

What are the key properties of 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylpiperidine-3-carboxamide?

1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylpiperidine-3-carboxamide has a molecular weight of 630.78 g/mol, XLogP of 2.06, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 170620914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).