2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid

C31H40N4O5 — CID 18407568

About 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid

2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid (PubChem CID 18407568) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid
• PubChem CID: 18407568
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid
• SMILES: CC1CN(/N=C/c2ccc(C3=NOC(CC4(OCc5ccccc5)CCN(CC(=O)O)CC4)C3)cc2)CC(C)O1
• InChI: InChI=1S/C31H40N4O5/c1-23-19-35(20-24(2)39-23)32-18-25-8-10-27(11-9-25)29-16-28(40-33-29)17-31(38-22-26-6-4-3-5-7-26)12-14-34(15-13-31)21-30(36)37/h3-11,18,23-24,28H,12-17,19-22H2,1-2H3,(H,36,37)/b32-18+
• InChIKey: LBDBRGIWCWSFNG-KCSSXMTESA-N
• XLogP: 4.15
• TPSA: 96.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid (CID 18407568) is 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid is CC1CN(/N=C/c2ccc(C3=NOC(CC4(OCc5ccccc5)CCN(CC(=O)O)CC4)C3)cc2)CC(C)O1.

What is the InChIKey of 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid?

The InChIKey is LBDBRGIWCWSFNG-KCSSXMTESA-N. The full InChI is InChI=1S/C31H40N4O5/c1-23-19-35(20-24(2)39-23)32-18-25-8-10-27(11-9-25)29-16-28(40-33-29)17-31(38-22-26-6-4-3-5-7-26)12-14-34(15-13-31)21-30(36)37/h3-11,18,23-24,28H,12-17,19-22H2,1-2H3,(H,36,37)/b32-18+.

What are the key properties of 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid?

2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid has a molecular weight of 548.68 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid is sourced from PubChem (CID 18407568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).