ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate

C28H35N5O6 — CID 22435207

About ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate

ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 22435207) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
• PubChem CID: 22435207
• Molecular Formula: C28H35N5O6
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.26
• IUPAC Name: ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4ccccc4OC)cc3)C(=O)O2)CC1
• InChI: InChI=1S/C28H35N5O6/c1-3-38-25(34)12-13-31-14-16-32(17-15-31)18-22-19-33(28(36)39-22)21-10-8-20(9-11-21)26(29)30-27(35)23-6-4-5-7-24(23)37-2/h4-11,22H,3,12-19H2,1-2H3,(H2,29,30,35)
• InChIKey: WKNFECYFJJVDOL-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 127.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 22435207) is ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4ccccc4OC)cc3)C(=O)O2)CC1.

What is the InChIKey of ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?

The InChIKey is WKNFECYFJJVDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-3-38-25(34)12-13-31-14-16-32(17-15-31)18-22-19-33(28(36)39-22)21-10-8-20(9-11-21)26(29)30-27(35)23-6-4-5-7-24(23)37-2/h4-11,22H,3,12-19H2,1-2H3,(H2,29,30,35).

What are the key properties of ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?

ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 537.62 g/mol, XLogP of 2.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 22435207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).