methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate

C36H40ClN3O4 — CID 174643206

About methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate

methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate (PubChem CID 174643206) has the molecular formula C36H40ClN3O4 and a molecular weight of 614.19 g/mol. Its IUPAC name is methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate
• PubChem CID: 174643206
• Molecular Formula: C36H40ClN3O4
• Molecular Weight: 614.19 g/mol
• Exact Mass: 613.27
• IUPAC Name: methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate
• SMILES: COC(=O)c1ccccc1Oc1ccc(N2CCN(Cc3cc(OCCCN(C)C)ccc3-c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C36H40ClN3O4/c1-38(2)19-6-24-43-32-17-18-33(27-9-11-29(37)12-10-27)28(25-32)26-39-20-22-40(23-21-39)30-13-15-31(16-14-30)44-35-8-5-4-7-34(35)36(41)42-3/h4-5,7-18,25H,6,19-24,26H2,1-3H3
• InChIKey: NKCVVIZSBFDVNG-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 54.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.19
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
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 methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate?

The IUPAC name of methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate (CID 174643206) is methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate.

What is the SMILES notation for methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate?

The canonical SMILES for methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate is COC(=O)c1ccccc1Oc1ccc(N2CCN(Cc3cc(OCCCN(C)C)ccc3-c3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate?

The InChIKey is NKCVVIZSBFDVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN3O4/c1-38(2)19-6-24-43-32-17-18-33(27-9-11-29(37)12-10-27)28(25-32)26-39-20-22-40(23-21-39)30-13-15-31(16-14-30)44-35-8-5-4-7-34(35)36(41)42-3/h4-5,7-18,25H,6,19-24,26H2,1-3H3.

What are the key properties of methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate?

methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate has a molecular weight of 614.19 g/mol, XLogP of 7.24, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate is sourced from PubChem (CID 174643206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).