[3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate

C33H40ClN3O3 — CID 58619567

About [3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate

[3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate (PubChem CID 58619567) has the molecular formula C33H40ClN3O3 and a molecular weight of 562.15 g/mol. Its IUPAC name is [3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate
• PubChem CID: 58619567
• Molecular Formula: C33H40ClN3O3
• Molecular Weight: 562.15 g/mol
• Exact Mass: 561.28
• IUPAC Name: [3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate
• SMILES: CCN(CC)C(=O)c1cccc([C@H](c2cccc(OC(C)=O)c2)N2C[C@@H](C)N(Cc3cccc(Cl)c3)C[C@@H]2C)c1
• InChI: InChI=1S/C33H40ClN3O3/c1-6-35(7-2)33(39)29-14-9-12-27(18-29)32(28-13-10-16-31(19-28)40-25(5)38)37-21-23(3)36(20-24(37)4)22-26-11-8-15-30(34)17-26/h8-19,23-24,32H,6-7,20-22H2,1-5H3/t23-,24+,32-/m1/s1
• InChIKey: BDVCMCQJVVKXSC-MKVNITDJSA-N
• XLogP: 6.43
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.15
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate?

The IUPAC name of [3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate (CID 58619567) is [3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate.

What is the SMILES notation for [3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate?

The canonical SMILES for [3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate is CCN(CC)C(=O)c1cccc([C@H](c2cccc(OC(C)=O)c2)N2C[C@@H](C)N(Cc3cccc(Cl)c3)C[C@@H]2C)c1.

What is the InChIKey of [3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate?

The InChIKey is BDVCMCQJVVKXSC-MKVNITDJSA-N. The full InChI is InChI=1S/C33H40ClN3O3/c1-6-35(7-2)33(39)29-14-9-12-27(18-29)32(28-13-10-16-31(19-28)40-25(5)38)37-21-23(3)36(20-24(37)4)22-26-11-8-15-30(34)17-26/h8-19,23-24,32H,6-7,20-22H2,1-5H3/t23-,24+,32-/m1/s1.

What are the key properties of [3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate?

[3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate has a molecular weight of 562.15 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate is sourced from PubChem (CID 58619567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).