4-[4-[2-[2-(2-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C35H44FN3O6 — CID 91379249

About 4-[4-[2-[2-(2-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

4-[4-[2-[2-(2-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 91379249) has the molecular formula C35H44FN3O6 and a molecular weight of 621.75 g/mol. Its IUPAC name is 4-[4-[2-[2-(2-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[2-(2-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 91379249
• Molecular Formula: C35H44FN3O6
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.32
• IUPAC Name: 4-[4-[2-[2-(2-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)O)CCC3c3ccc(OCCNCCc4ccccc4F)cc3)cc21
• InChI: InChI=1S/C35H44FN3O6/c1-42-20-4-17-38-19-22-44-33-12-7-26(23-32(33)38)25-45-34-24-39(35(40)41)18-14-30(34)27-8-10-29(11-9-27)43-21-16-37-15-13-28-5-2-3-6-31(28)36/h2-3,5-12,23,30,34,37H,4,13-22,24-25H2,1H3,(H,40,41)
• InChIKey: ODBJXIGWFDTYAE-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 92.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	5.32
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 4-[4-[2-[2-(2-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[2-[2-(2-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 91379249) is 4-[4-[2-[2-(2-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[2-[2-(2-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[2-[2-(2-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(COC3CN(C(=O)O)CCC3c3ccc(OCCNCCc4ccccc4F)cc3)cc21.

What is the InChIKey of 4-[4-[2-[2-(2-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The InChIKey is ODBJXIGWFDTYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN3O6/c1-42-20-4-17-38-19-22-44-33-12-7-26(23-32(33)38)25-45-34-24-39(35(40)41)18-14-30(34)27-8-10-29(11-9-27)43-21-16-37-15-13-28-5-2-3-6-31(28)36/h2-3,5-12,23,30,34,37H,4,13-22,24-25H2,1H3,(H,40,41).

What are the key properties of 4-[4-[2-[2-(2-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

4-[4-[2-[2-(2-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 621.75 g/mol, XLogP of 5.32, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[2-(2-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 91379249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).