4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

C32H46N2O6 — CID 68500586

About 4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 68500586) has the molecular formula C32H46N2O6 and a molecular weight of 554.73 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 68500586
• Molecular Formula: C32H46N2O6
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.34
• IUPAC Name: 4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(COC3CNCCC3c3ccc(OCCCOC4CCOCC4)cc3)cc21
• InChI: InChI=1S/C32H46N2O6/c1-35-16-2-14-34-15-21-39-31-9-4-25(22-30(31)34)24-40-32-23-33-13-10-29(32)26-5-7-27(8-6-26)37-17-3-18-38-28-11-19-36-20-12-28/h4-9,22,28-29,32-33H,2-3,10-21,23-24H2,1H3
• InChIKey: HDQBWGKUWFHOOV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 70.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (CID 68500586) is 4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(COC3CNCCC3c3ccc(OCCCOC4CCOCC4)cc3)cc21.

What is the InChIKey of 4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The InChIKey is HDQBWGKUWFHOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O6/c1-35-16-2-14-34-15-21-39-31-9-4-25(22-30(31)34)24-40-32-23-33-13-10-29(32)26-5-7-27(8-6-26)37-17-3-18-38-28-11-19-36-20-12-28/h4-9,22,28-29,32-33H,2-3,10-21,23-24H2,1H3.

What are the key properties of 4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 554.73 g/mol, XLogP of 4.55, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 68500586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).