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2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol

C23H30F2N2O2 — CID 45207850

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3cc(F)ccc3F)CC2CCO)c(C)c1C
InChIInChI=1S/C23H30F2N2O2/c1-16-17(2)23(29-3)7-4-18(16)14-27-10-9-26(15-21(27)8-11-28)13-19-12-20(24)5-6-22(19)25/h4-7,12,21,28H,8-11,13-15H2,1-3H3
InChIKeyMHJUUMKETMQWDX-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.66
Rot. Bonds7

About 2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol

2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45207850) has the molecular formula C23H30F2N2O2 and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45207850
Molecular FormulaC23H30F2N2O2
Molecular Weight404.50 g/mol
Exact Mass404.23
IUPAC Name2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3cc(F)ccc3F)CC2CCO)c(C)c1C
InChIInChI=1S/C23H30F2N2O2/c1-16-17(2)23(29-3)7-4-18(16)14-27-10-9-26(15-21(27)8-11-28)13-19-12-20(24)5-6-22(19)25/h4-7,12,21,28H,8-11,13-15H2,1-3H3
InChIKeyMHJUUMKETMQWDX-UHFFFAOYSA-N
XLogP3.66
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol (CID 45207850) is 2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3cc(F)ccc3F)CC2CCO)c(C)c1C.
What is the InChIKey of 2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is MHJUUMKETMQWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N2O2/c1-16-17(2)23(29-3)7-4-18(16)14-27-10-9-26(15-21(27)8-11-28)13-19-12-20(24)5-6-22(19)25/h4-7,12,21,28H,8-11,13-15H2,1-3H3.
What are the key properties of 2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 404.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45207850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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