2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(4-phenylbutyl)benzamide

C34H39N3O3 — CID 90896625

About 2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(4-phenylbutyl)benzamide

2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(4-phenylbutyl)benzamide (PubChem CID 90896625) has the molecular formula C34H39N3O3 and a molecular weight of 537.70 g/mol. Its IUPAC name is 2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

• Compound Name: 2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(4-phenylbutyl)benzamide
• PubChem CID: 90896625
• Molecular Formula: C34H39N3O3
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.30
• IUPAC Name: 2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(4-phenylbutyl)benzamide
• SMILES: O=C(NCCCCc1ccccc1)c1ccccc1C1CCN(CCN2C=COC(c3cccc(O)c3)=C2)CC1
• InChI: InChI=1S/C34H39N3O3/c38-30-13-8-12-29(25-30)33-26-37(23-24-40-33)22-21-36-19-16-28(17-20-36)31-14-4-5-15-32(31)34(39)35-18-7-6-11-27-9-2-1-3-10-27/h1-5,8-10,12-15,23-26,28,38H,6-7,11,16-22H2,(H,35,39)
• InChIKey: RIJZNZNSPQNYKJ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(4-phenylbutyl)benzamide?

The IUPAC name of 2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(4-phenylbutyl)benzamide (CID 90896625) is 2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(4-phenylbutyl)benzamide.

What is the SMILES notation for 2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(4-phenylbutyl)benzamide?

The canonical SMILES for 2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(4-phenylbutyl)benzamide is O=C(NCCCCc1ccccc1)c1ccccc1C1CCN(CCN2C=COC(c3cccc(O)c3)=C2)CC1.

What is the InChIKey of 2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(4-phenylbutyl)benzamide?

The InChIKey is RIJZNZNSPQNYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O3/c38-30-13-8-12-29(25-30)33-26-37(23-24-40-33)22-21-36-19-16-28(17-20-36)31-14-4-5-15-32(31)34(39)35-18-7-6-11-27-9-2-1-3-10-27/h1-5,8-10,12-15,23-26,28,38H,6-7,11,16-22H2,(H,35,39).

What are the key properties of 2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(4-phenylbutyl)benzamide?

2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(4-phenylbutyl)benzamide has a molecular weight of 537.70 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 90896625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).