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

C34H43N3O5 — CID 68501892

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

6-[[4-[4-[1-(2-methoxyphenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 68501892) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is 6-[[4-[4-[1-(2-methoxyphenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[4-[4-[1-(2-methoxyphenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 68501892
• Molecular Formula: C34H43N3O5
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.32
• IUPAC Name: 6-[[4-[4-[1-(2-methoxyphenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(COC3CNCCC3c3ccc(OC4CN(c5ccccc5OC)C4)cc3)cc21
• InChI: InChI=1S/C34H43N3O5/c1-38-18-5-16-36-17-19-40-33-13-8-25(20-31(33)36)24-41-34-21-35-15-14-29(34)26-9-11-27(12-10-26)42-28-22-37(23-28)30-6-3-4-7-32(30)39-2/h3-4,6-13,20,28-29,34-35H,5,14-19,21-24H2,1-2H3
• InChIKey: DQJALJXFORYNSS-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 64.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	4.86
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-[[4-[4-[1-(2-methoxyphenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[4-[4-[1-(2-methoxyphenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 68501892) is 6-[[4-[4-[1-(2-methoxyphenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

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

The canonical SMILES for 6-[[4-[4-[1-(2-methoxyphenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(COC3CNCCC3c3ccc(OC4CN(c5ccccc5OC)C4)cc3)cc21.

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

The InChIKey is DQJALJXFORYNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-38-18-5-16-36-17-19-40-33-13-8-25(20-31(33)36)24-41-34-21-35-15-14-29(34)26-9-11-27(12-10-26)42-28-22-37(23-28)30-6-3-4-7-32(30)39-2/h3-4,6-13,20,28-29,34-35H,5,14-19,21-24H2,1-2H3.

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

6-[[4-[4-[1-(2-methoxyphenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 573.73 g/mol, XLogP of 4.86, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[4-[1-(2-methoxyphenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 68501892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).