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

C32H48N2O6 — CID 59218094

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

6-[[(3R,4R,6R)-6-[2-(2-methoxyethoxy)-2-methylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 59218094) has the molecular formula C32H48N2O6 and a molecular weight of 556.74 g/mol. Its IUPAC name is 6-[[(3R,4R,6R)-6-[2-(2-methoxyethoxy)-2-methylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4R,6R)-6-[2-(2-methoxyethoxy)-2-methylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 59218094
• Molecular Formula: C32H48N2O6
• Molecular Weight: 556.74 g/mol
• Exact Mass: 556.35
• IUPAC Name: 6-[[(3R,4R,6R)-6-[2-(2-methoxyethoxy)-2-methylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](CC(C)(C)OCCOC)C[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C32H48N2O6/c1-32(2,40-18-17-36-4)21-26-20-28(25-8-10-27(37-5)11-9-25)31(22-33-26)39-23-24-7-12-30-29(19-24)34(14-16-38-30)13-6-15-35-3/h7-12,19,26,28,31,33H,6,13-18,20-23H2,1-5H3/t26-,28-,31+/m1/s1
• InChIKey: CYZZKRQKKPEJFS-KRTZNCOESA-N
• XLogP: 4.79
• TPSA: 70.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.74
LogP ≤ 5	4.79
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-[[(3R,4R,6R)-6-[2-(2-methoxyethoxy)-2-methylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R,6R)-6-[2-(2-methoxyethoxy)-2-methylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 59218094) is 6-[[(3R,4R,6R)-6-[2-(2-methoxyethoxy)-2-methylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

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

The canonical SMILES for 6-[[(3R,4R,6R)-6-[2-(2-methoxyethoxy)-2-methylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](CC(C)(C)OCCOC)C[C@@H]3c3ccc(OC)cc3)cc21.

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

The InChIKey is CYZZKRQKKPEJFS-KRTZNCOESA-N. The full InChI is InChI=1S/C32H48N2O6/c1-32(2,40-18-17-36-4)21-26-20-28(25-8-10-27(37-5)11-9-25)31(22-33-26)39-23-24-7-12-30-29(19-24)34(14-16-38-30)13-6-15-35-3/h7-12,19,26,28,31,33H,6,13-18,20-23H2,1-5H3/t26-,28-,31+/m1/s1.

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

6-[[(3R,4R,6R)-6-[2-(2-methoxyethoxy)-2-methylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 556.74 g/mol, XLogP of 4.79, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R,6R)-6-[2-(2-methoxyethoxy)-2-methylpropyl]-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59218094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).