butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate

C29H41NO4 — CID 151773902

About butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate

butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 151773902) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate
• PubChem CID: 151773902
• Molecular Formula: C29H41NO4
• Molecular Weight: 467.65 g/mol
• Exact Mass: 467.30
• IUPAC Name: butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCCCC1CCOc1ccccc1CCCCc1cccc(OC)c1
• InChI: InChI=1S/C29H41NO4/c1-3-4-21-34-29(31)30-20-10-9-16-26(30)19-22-33-28-18-8-7-15-25(28)14-6-5-12-24-13-11-17-27(23-24)32-2/h7-8,11,13,15,17-18,23,26H,3-6,9-10,12,14,16,19-22H2,1-2H3
• InChIKey: RTEBQHRZKFVWPA-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.65
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
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 butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate?

The IUPAC name of butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate (CID 151773902) is butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate?

The canonical SMILES for butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate is CCCCOC(=O)N1CCCCC1CCOc1ccccc1CCCCc1cccc(OC)c1.

What is the InChIKey of butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate?

The InChIKey is RTEBQHRZKFVWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO4/c1-3-4-21-34-29(31)30-20-10-9-16-26(30)19-22-33-28-18-8-7-15-25(28)14-6-5-12-24-13-11-17-27(23-24)32-2/h7-8,11,13,15,17-18,23,26H,3-6,9-10,12,14,16,19-22H2,1-2H3.

What are the key properties of butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate?

butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 467.65 g/mol, XLogP of 6.82, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 151773902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).