6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-5-phenoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C31H38N2O5 — CID 58923196

About 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-5-phenoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-5-phenoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 58923196) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-5-phenoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-5-phenoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 58923196
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-5-phenoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](Oc4ccccc4)[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C31H38N2O5/c1-34-17-6-15-33-16-18-36-28-14-9-23(19-27(28)33)22-37-29-20-32-21-30(38-26-7-4-3-5-8-26)31(29)24-10-12-25(35-2)13-11-24/h3-5,7-14,19,29-32H,6,15-18,20-22H2,1-2H3/t29-,30+,31+/m0/s1
• InChIKey: XAMXYBFJEXQCNV-OJDZSJEKSA-N
• XLogP: 4.65
• TPSA: 61.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,5S)-4-(4-methoxyphenyl)-5-phenoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-5-phenoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 58923196) is 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-5-phenoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

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

The canonical SMILES for 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-5-phenoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](Oc4ccccc4)[C@@H]3c3ccc(OC)cc3)cc21.

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

The InChIKey is XAMXYBFJEXQCNV-OJDZSJEKSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-34-17-6-15-33-16-18-36-28-14-9-23(19-27(28)33)22-37-29-20-32-21-30(38-26-7-4-3-5-8-26)31(29)24-10-12-25(35-2)13-11-24/h3-5,7-14,19,29-32H,6,15-18,20-22H2,1-2H3/t29-,30+,31+/m0/s1.

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

6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-5-phenoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 518.65 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-5-phenoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 58923196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).