2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol

C22H29FN2O3 — CID 51634610

About 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol

2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 51634610) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 51634610
• Molecular Formula: C22H29FN2O3
• Molecular Weight: 388.48 g/mol
• Exact Mass: 388.22
• IUPAC Name: 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
• SMILES: COc1cc(CN2CCN(Cc3ccccc3F)C[C@@H]2CCO)cc(OC)c1
• InChI: InChI=1S/C22H29FN2O3/c1-27-20-11-17(12-21(13-20)28-2)14-25-9-8-24(16-19(25)7-10-26)15-18-5-3-4-6-22(18)23/h3-6,11-13,19,26H,7-10,14-16H2,1-2H3/t19-/m0/s1
• InChIKey: GRRCVVLVZUOKFX-IBGZPJMESA-N
• XLogP: 2.91
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.48
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol?

The IUPAC name of 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol (CID 51634610) is 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol?

The canonical SMILES for 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol is COc1cc(CN2CCN(Cc3ccccc3F)C[C@@H]2CCO)cc(OC)c1.

What is the InChIKey of 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol?

The InChIKey is GRRCVVLVZUOKFX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29FN2O3/c1-27-20-11-17(12-21(13-20)28-2)14-25-9-8-24(16-19(25)7-10-26)15-18-5-3-4-6-22(18)23/h3-6,11-13,19,26H,7-10,14-16H2,1-2H3/t19-/m0/s1.

What are the key properties of 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol?

2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 388.48 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 51634610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).