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

C28H36N6O3 — CID 18407558

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

2-[4-[[3-[4-[(E)-[4-(2-methylphenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 18407558) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(E)-[4-(2-methylphenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[4-[(E)-[4-(2-methylphenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
• PubChem CID: 18407558
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: 2-[4-[[3-[4-[(E)-[4-(2-methylphenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
• SMILES: Cc1ccccc1N1CCN(/N=C/c2ccc(C3=NOC(CN4CCN(CC(=O)O)CC4)C3)cc2)CC1
• InChI: InChI=1S/C28H36N6O3/c1-22-4-2-3-5-27(22)33-14-16-34(17-15-33)29-19-23-6-8-24(9-7-23)26-18-25(37-30-26)20-31-10-12-32(13-11-31)21-28(35)36/h2-9,19,25H,10-18,20-21H2,1H3,(H,35,36)/b29-19+
• InChIKey: GSESSGXZILCGFE-VUTHCHCSSA-N
• XLogP: 2.35
• TPSA: 84.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[3-[4-[(E)-[4-(2-methylphenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 18407558) is 2-[4-[[3-[4-[(E)-[4-(2-methylphenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[[3-[4-[(E)-[4-(2-methylphenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is Cc1ccccc1N1CCN(/N=C/c2ccc(C3=NOC(CN4CCN(CC(=O)O)CC4)C3)cc2)CC1.

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

The InChIKey is GSESSGXZILCGFE-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-22-4-2-3-5-27(22)33-14-16-34(17-15-33)29-19-23-6-8-24(9-7-23)26-18-25(37-30-26)20-31-10-12-32(13-11-31)21-28(35)36/h2-9,19,25H,10-18,20-21H2,1H3,(H,35,36)/b29-19+.

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

2-[4-[[3-[4-[(E)-[4-(2-methylphenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 504.64 g/mol, XLogP of 2.35, 8 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)-[4-(2-methylphenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 18407558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).