2-[1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol

C25H32N4O2 — CID 45175940

About 2-[1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol

2-[1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 45175940) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 45175940
• Molecular Formula: C25H32N4O2
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.25
• IUPAC Name: 2-[1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol
• SMILES: COc1ccc(CN2CCN(Cc3cccn3-c3cccnc3)CC2CCO)cc1C
• InChI: InChI=1S/C25H32N4O2/c1-20-15-21(7-8-25(20)31-2)17-28-13-12-27(18-23(28)9-14-30)19-24-6-4-11-29(24)22-5-3-10-26-16-22/h3-8,10-11,15-16,23,30H,9,12-14,17-19H2,1-2H3
• InChIKey: SZXXILOMQZVZDN-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 53.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?

The IUPAC name of 2-[1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol (CID 45175940) is 2-[1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?

The canonical SMILES for 2-[1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3cccn3-c3cccnc3)CC2CCO)cc1C.

What is the InChIKey of 2-[1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?

The InChIKey is SZXXILOMQZVZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-20-15-21(7-8-25(20)31-2)17-28-13-12-27(18-23(28)9-14-30)19-24-6-4-11-29(24)22-5-3-10-26-16-22/h3-8,10-11,15-16,23,30H,9,12-14,17-19H2,1-2H3.

What are the key properties of 2-[1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?

2-[1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 420.56 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-methoxy-3-methylphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45175940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).