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

C21H30N2O5 — CID 45212256

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

2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-2-yl]ethanol (PubChem CID 45212256) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-2-yl]ethanol
• PubChem CID: 45212256
• Molecular Formula: C21H30N2O5
• Molecular Weight: 390.48 g/mol
• Exact Mass: 390.22
• IUPAC Name: 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-2-yl]ethanol
• SMILES: COc1cc(CN2CCN(Cc3ccc(CO)o3)CC2CCO)cc(OC)c1
• InChI: InChI=1S/C21H30N2O5/c1-26-20-9-16(10-21(11-20)27-2)12-23-7-6-22(13-17(23)5-8-24)14-18-3-4-19(15-25)28-18/h3-4,9-11,17,24-25H,5-8,12-15H2,1-2H3
• InChIKey: MTJJZHJSIIDNOS-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 78.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.48
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-2-yl]ethanol (CID 45212256) is 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-2-yl]ethanol.

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

The canonical SMILES for 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-2-yl]ethanol is COc1cc(CN2CCN(Cc3ccc(CO)o3)CC2CCO)cc(OC)c1.

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

The InChIKey is MTJJZHJSIIDNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-26-20-9-16(10-21(11-20)27-2)12-23-7-6-22(13-17(23)5-8-24)14-18-3-4-19(15-25)28-18/h3-4,9-11,17,24-25H,5-8,12-15H2,1-2H3.

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

2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-2-yl]ethanol has a molecular weight of 390.48 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45212256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).