4-[4-[[2-(2,5-difluorophenoxy)ethylamino]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C34H41F2N3O6 — CID 91250805

About 4-[4-[[2-(2,5-difluorophenoxy)ethylamino]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

4-[4-[[2-(2,5-difluorophenoxy)ethylamino]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 91250805) has the molecular formula C34H41F2N3O6 and a molecular weight of 625.71 g/mol. Its IUPAC name is 4-[4-[[2-(2,5-difluorophenoxy)ethylamino]methyl]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-(2,5-difluorophenoxy)ethylamino]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 91250805
• Molecular Formula: C34H41F2N3O6
• Molecular Weight: 625.71 g/mol
• Exact Mass: 625.30
• IUPAC Name: 4-[4-[[2-(2,5-difluorophenoxy)ethylamino]methyl]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(CNCCOc4cc(F)ccc4F)cc3)cc21
• InChI: InChI=1S/C34H41F2N3O6/c1-42-16-2-13-38-15-18-44-31-10-5-25(19-30(31)38)23-45-33-22-39(34(40)41)14-11-28(33)26-6-3-24(4-7-26)21-37-12-17-43-32-20-27(35)8-9-29(32)36/h3-10,19-20,28,33,37H,2,11-18,21-23H2,1H3,(H,40,41)
• InChIKey: JOWBJCSVWJLNTG-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 92.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.71
LogP ≤ 5	5.42
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-(2,5-difluorophenoxy)ethylamino]methyl]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-(2,5-difluorophenoxy)ethylamino]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 91250805) is 4-[4-[[2-(2,5-difluorophenoxy)ethylamino]methyl]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-(2,5-difluorophenoxy)ethylamino]methyl]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-(2,5-difluorophenoxy)ethylamino]methyl]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(CNCCOc4cc(F)ccc4F)cc3)cc21.

What is the InChIKey of 4-[4-[[2-(2,5-difluorophenoxy)ethylamino]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The InChIKey is JOWBJCSVWJLNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F2N3O6/c1-42-16-2-13-38-15-18-44-31-10-5-25(19-30(31)38)23-45-33-22-39(34(40)41)14-11-28(33)26-6-3-24(4-7-26)21-37-12-17-43-32-20-27(35)8-9-29(32)36/h3-10,19-20,28,33,37H,2,11-18,21-23H2,1H3,(H,40,41).

What are the key properties of 4-[4-[[2-(2,5-difluorophenoxy)ethylamino]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

4-[4-[[2-(2,5-difluorophenoxy)ethylamino]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 625.71 g/mol, XLogP of 5.42, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(2,5-difluorophenoxy)ethylamino]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 91250805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).