2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol

C22H29FN2O2 — CID 29088397

About 2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol

2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 29088397) has the molecular formula C22H29FN2O2 and a molecular weight of 372.48 g/mol. Its IUPAC name is 2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 29088397
• Molecular Formula: C22H29FN2O2
• Molecular Weight: 372.48 g/mol
• Exact Mass: 372.22
• IUPAC Name: 2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
• SMILES: COc1ccc(CN2CCN(Cc3ccccc3C)[C@@H](CCO)C2)c(F)c1
• InChI: InChI=1S/C22H29FN2O2/c1-17-5-3-4-6-18(17)15-25-11-10-24(16-20(25)9-12-26)14-19-7-8-21(27-2)13-22(19)23/h3-8,13,20,26H,9-12,14-16H2,1-2H3/t20-/m0/s1
• InChIKey: JEKYPZKFYLJECN-FQEVSTJZSA-N
• XLogP: 3.21
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.48
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol?

The IUPAC name of 2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol (CID 29088397) is 2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol?

The canonical SMILES for 2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3ccccc3C)[C@@H](CCO)C2)c(F)c1.

What is the InChIKey of 2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol?

The InChIKey is JEKYPZKFYLJECN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29FN2O2/c1-17-5-3-4-6-18(17)15-25-11-10-24(16-20(25)9-12-26)14-19-7-8-21(27-2)13-22(19)23/h3-8,13,20,26H,9-12,14-16H2,1-2H3/t20-/m0/s1.

What are the key properties of 2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol?

2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 372.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 29088397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).