2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol

C22H28FN3O — CID 45194648

About 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol

2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45194648) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 45194648
• Molecular Formula: C22H28FN3O
• Molecular Weight: 369.48 g/mol
• Exact Mass: 369.22
• IUPAC Name: 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
• SMILES: Cc1cccc(CN2CCN(C/C=C/c3ccc(F)cc3)CC2CCO)n1
• InChI: InChI=1S/C22H28FN3O/c1-18-4-2-6-21(24-18)16-26-14-13-25(17-22(26)11-15-27)12-3-5-19-7-9-20(23)10-8-19/h2-10,22,27H,11-17H2,1H3/b5-3+
• InChIKey: PIBYFDHBOCQJMK-HWKANZROSA-N
• XLogP: 3.11
• TPSA: 39.60 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	369.48
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol?

The IUPAC name of 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol (CID 45194648) is 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol?

The canonical SMILES for 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol is Cc1cccc(CN2CCN(C/C=C/c3ccc(F)cc3)CC2CCO)n1.

What is the InChIKey of 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol?

The InChIKey is PIBYFDHBOCQJMK-HWKANZROSA-N. The full InChI is InChI=1S/C22H28FN3O/c1-18-4-2-6-21(24-18)16-26-14-13-25(17-22(26)11-15-27)12-3-5-19-7-9-20(23)10-8-19/h2-10,22,27H,11-17H2,1H3/b5-3+.

What are the key properties of 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol?

2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 369.48 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45194648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).