6-[[5-(2-methoxyethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C28H40N2O6 — CID 67378856

About 6-[[5-(2-methoxyethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[5-(2-methoxyethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 67378856) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is 6-[[5-(2-methoxyethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[5-(2-methoxyethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 67378856
• Molecular Formula: C28H40N2O6
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.29
• IUPAC Name: 6-[[5-(2-methoxyethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(COC3CNCC(OCCOC)C3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C28H40N2O6/c1-31-13-4-11-30-12-14-34-25-10-5-21(17-24(25)30)20-36-27-19-29-18-26(35-16-15-32-2)28(27)22-6-8-23(33-3)9-7-22/h5-10,17,26-29H,4,11-16,18-20H2,1-3H3
• InChIKey: PYLYFYSSFSIVNY-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 70.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	3.23
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 6-[[5-(2-methoxyethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[5-(2-methoxyethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 67378856) is 6-[[5-(2-methoxyethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[5-(2-methoxyethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[5-(2-methoxyethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(COC3CNCC(OCCOC)C3c3ccc(OC)cc3)cc21.

What is the InChIKey of 6-[[5-(2-methoxyethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is PYLYFYSSFSIVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O6/c1-31-13-4-11-30-12-14-34-25-10-5-21(17-24(25)30)20-36-27-19-29-18-26(35-16-15-32-2)28(27)22-6-8-23(33-3)9-7-22/h5-10,17,26-29H,4,11-16,18-20H2,1-3H3.

What are the key properties of 6-[[5-(2-methoxyethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[5-(2-methoxyethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 500.64 g/mol, XLogP of 3.23, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(2-methoxyethoxy)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 67378856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).