4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

C30H35FN4O6 — CID 4636759

About 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 4636759) has the molecular formula C30H35FN4O6 and a molecular weight of 566.63 g/mol. Its IUPAC name is 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
• PubChem CID: 4636759
• Molecular Formula: C30H35FN4O6
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.25
• IUPAC Name: 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
• SMILES: COc1cc(C=NNC(=O)c2ccc(OCC(O)CN3CCN(c4ccc(F)cc4)CC3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C30H35FN4O6/c1-38-27-16-21(17-28(39-2)29(27)40-3)18-32-33-30(37)22-4-10-26(11-5-22)41-20-25(36)19-34-12-14-35(15-13-34)24-8-6-23(31)7-9-24/h4-11,16-18,25,36H,12-15,19-20H2,1-3H3,(H,33,37)
• InChIKey: GAZACAAROKZSTB-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 105.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

The IUPAC name of 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 4636759) is 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

What is the SMILES notation for 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

The canonical SMILES for 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1cc(C=NNC(=O)c2ccc(OCC(O)CN3CCN(c4ccc(F)cc4)CC3)cc2)cc(OC)c1OC.

What is the InChIKey of 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

The InChIKey is GAZACAAROKZSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O6/c1-38-27-16-21(17-28(39-2)29(27)40-3)18-32-33-30(37)22-4-10-26(11-5-22)41-20-25(36)19-34-12-14-35(15-13-34)24-8-6-23(31)7-9-24/h4-11,16-18,25,36H,12-15,19-20H2,1-3H3,(H,33,37).

What are the key properties of 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 566.63 g/mol, XLogP of 3.18, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 4636759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).