N-[2-[6-[[(3R,4R)-4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]acetamide

C33H39F2N3O5 — CID 59457186

About N-[2-[6-[[(3R,4R)-4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]acetamide

N-[2-[6-[[(3R,4R)-4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]acetamide (PubChem CID 59457186) has the molecular formula C33H39F2N3O5 and a molecular weight of 595.69 g/mol. Its IUPAC name is N-[2-[6-[[(3R,4R)-4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[6-[[(3R,4R)-4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]acetamide
• PubChem CID: 59457186
• Molecular Formula: C33H39F2N3O5
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.29
• IUPAC Name: N-[2-[6-[[(3R,4R)-4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]acetamide
• SMILES: CC(=O)NCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOc4cc(F)ccc4F)cc3)cc21
• InChI: InChI=1S/C33H39F2N3O5/c1-23(39)37-13-14-38-15-18-42-31-10-3-24(19-30(31)38)22-43-33-21-36-12-11-28(33)25-4-7-27(8-5-25)40-16-2-17-41-32-20-26(34)6-9-29(32)35/h3-10,19-20,28,33,36H,2,11-18,21-22H2,1H3,(H,37,39)/t28-,33+/m1/s1
• InChIKey: BCVBWSBALHQUAN-YDYNHKSESA-N
• XLogP: 4.81
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
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 N-[2-[6-[[(3R,4R)-4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]acetamide?

The IUPAC name of N-[2-[6-[[(3R,4R)-4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]acetamide (CID 59457186) is N-[2-[6-[[(3R,4R)-4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[6-[[(3R,4R)-4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]acetamide?

The canonical SMILES for N-[2-[6-[[(3R,4R)-4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]acetamide is CC(=O)NCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOc4cc(F)ccc4F)cc3)cc21.

What is the InChIKey of N-[2-[6-[[(3R,4R)-4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]acetamide?

The InChIKey is BCVBWSBALHQUAN-YDYNHKSESA-N. The full InChI is InChI=1S/C33H39F2N3O5/c1-23(39)37-13-14-38-15-18-42-31-10-3-24(19-30(31)38)22-43-33-21-36-12-11-28(33)25-4-7-27(8-5-25)40-16-2-17-41-32-20-26(34)6-9-29(32)35/h3-10,19-20,28,33,36H,2,11-18,21-22H2,1H3,(H,37,39)/t28-,33+/m1/s1.

What are the key properties of N-[2-[6-[[(3R,4R)-4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]acetamide?

N-[2-[6-[[(3R,4R)-4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]acetamide has a molecular weight of 595.69 g/mol, XLogP of 4.81, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-[[(3R,4R)-4-[4-[3-(2,5-difluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]acetamide is sourced from PubChem (CID 59457186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).