2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(1-ethylbenzimidazol-2-yl)methyl]piperazin-2-yl]ethanol

C25H34N4O2 — CID 29021709

About 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(1-ethylbenzimidazol-2-yl)methyl]piperazin-2-yl]ethanol

2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(1-ethylbenzimidazol-2-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 29021709) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(1-ethylbenzimidazol-2-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(1-ethylbenzimidazol-2-yl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 29021709
• Molecular Formula: C25H34N4O2
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.27
• IUPAC Name: 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(1-ethylbenzimidazol-2-yl)methyl]piperazin-2-yl]ethanol
• SMILES: CCOc1ccc(CN2CCN(Cc3nc4ccccc4n3CC)C[C@@H]2CCO)cc1
• InChI: InChI=1S/C25H34N4O2/c1-3-29-24-8-6-5-7-23(24)26-25(29)19-27-14-15-28(21(18-27)13-16-30)17-20-9-11-22(12-10-20)31-4-2/h5-12,21,30H,3-4,13-19H2,1-2H3/t21-/m0/s1
• InChIKey: NXDINHMSNPDROX-NRFANRHFSA-N
• XLogP: 3.52
• TPSA: 53.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(1-ethylbenzimidazol-2-yl)methyl]piperazin-2-yl]ethanol (CID 29021709) is 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(1-ethylbenzimidazol-2-yl)methyl]piperazin-2-yl]ethanol.

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

The canonical SMILES for 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(1-ethylbenzimidazol-2-yl)methyl]piperazin-2-yl]ethanol is CCOc1ccc(CN2CCN(Cc3nc4ccccc4n3CC)C[C@@H]2CCO)cc1.

What is the InChIKey of 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(1-ethylbenzimidazol-2-yl)methyl]piperazin-2-yl]ethanol?

The InChIKey is NXDINHMSNPDROX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-3-29-24-8-6-5-7-23(24)26-25(29)19-27-14-15-28(21(18-27)13-16-30)17-20-9-11-22(12-10-20)31-4-2/h5-12,21,30H,3-4,13-19H2,1-2H3/t21-/m0/s1.

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

2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(1-ethylbenzimidazol-2-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 422.57 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(1-ethylbenzimidazol-2-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 29021709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).