[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone

C28H31ClN2O2 — CID 92768950

About [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone

[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone (PubChem CID 92768950) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
• PubChem CID: 92768950
• Molecular Formula: C28H31ClN2O2
• Molecular Weight: 463.02 g/mol
• Exact Mass: 462.21
• IUPAC Name: [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
• SMILES: Cc1cccc(CO[C@H](CN2CCN(C(=O)c3cccc(C)c3)CC2)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C28H31ClN2O2/c1-21-5-3-7-23(17-21)20-33-27(24-9-11-26(29)12-10-24)19-30-13-15-31(16-14-30)28(32)25-8-4-6-22(2)18-25/h3-12,17-18,27H,13-16,19-20H2,1-2H3/t27-/m1/s1
• InChIKey: SJPUPCGWCNGNSE-HHHXNRCGSA-N
• XLogP: 5.67
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.02
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone?

The IUPAC name of [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone (CID 92768950) is [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone.

What is the SMILES notation for [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone?

The canonical SMILES for [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(CO[C@H](CN2CCN(C(=O)c3cccc(C)c3)CC2)c2ccc(Cl)cc2)c1.

What is the InChIKey of [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone?

The InChIKey is SJPUPCGWCNGNSE-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-21-5-3-7-23(17-21)20-33-27(24-9-11-26(29)12-10-24)19-30-13-15-31(16-14-30)28(32)25-8-4-6-22(2)18-25/h3-12,17-18,27H,13-16,19-20H2,1-2H3/t27-/m1/s1.

What are the key properties of [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone?

[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 463.02 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 92768950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).