6-[[(3R,4R)-4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C33H40N2O7 — CID 59457236

About 6-[[(3R,4R)-4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R)-4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 59457236) has the molecular formula C33H40N2O7 and a molecular weight of 576.69 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4R)-4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 59457236
• Molecular Formula: C33H40N2O7
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.28
• IUPAC Name: 6-[[(3R,4R)-4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCOc4ccc5c(c4)OCO5)cc3)cc21
• InChI: InChI=1S/C33H40N2O7/c1-36-15-2-13-35-14-16-39-30-9-3-24(19-29(30)35)22-40-33-21-34-12-11-28(33)25-4-6-26(7-5-25)37-17-18-38-27-8-10-31-32(20-27)42-23-41-31/h3-10,19-20,28,33-34H,2,11-18,21-23H2,1H3/t28-,33+/m1/s1
• InChIKey: KCYPYTFZZFXOQR-YDYNHKSESA-N
• XLogP: 4.77
• TPSA: 79.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R)-4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 59457236) is 6-[[(3R,4R)-4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(3R,4R)-4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R,4R)-4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCOc4ccc5c(c4)OCO5)cc3)cc21.

What is the InChIKey of 6-[[(3R,4R)-4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is KCYPYTFZZFXOQR-YDYNHKSESA-N. The full InChI is InChI=1S/C33H40N2O7/c1-36-15-2-13-35-14-16-39-30-9-3-24(19-29(30)35)22-40-33-21-34-12-11-28(33)25-4-6-26(7-5-25)37-17-18-38-27-8-10-31-32(20-27)42-23-41-31/h3-10,19-20,28,33-34H,2,11-18,21-23H2,1H3/t28-,33+/m1/s1.

What are the key properties of 6-[[(3R,4R)-4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[(3R,4R)-4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 576.69 g/mol, XLogP of 4.77, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R)-4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59457236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).