1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone

C22H28FN3O2 — CID 70033763

IUPAC1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone
SMILESCNc1cccc(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c1
InChIInChI=1S/C22H28FN3O2/c1-16-13-26(22(27)15-28-21-6-4-5-20(11-21)24-3)17(2)12-25(16)14-18-7-9-19(23)10-8-18/h4-11,16-17,24H,12-15H2,1-3H3
InChIKeyRNGDIVNEBIVOEH-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.37
Rot. Bonds6

About 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone

1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone (PubChem CID 70033763) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone
PubChem CID70033763
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone
SMILESCNc1cccc(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c1
InChIInChI=1S/C22H28FN3O2/c1-16-13-26(22(27)15-28-21-6-4-5-20(11-21)24-3)17(2)12-25(16)14-18-7-9-19(23)10-8-18/h4-11,16-17,24H,12-15H2,1-3H3
InChIKeyRNGDIVNEBIVOEH-UHFFFAOYSA-N
XLogP3.37
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54361450
3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 22264554
2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69299224
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 54530202
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(3,4,5-trimethylphenoxy)ethanone
CID 69295779
2-(3,4-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297019
2-(3,5-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69295816
2-(3,5-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264363
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanone
CID 22264416
2-(4-chloro-3-methylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297503
2-(4-chloro-3-methylphenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54217250
6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 54443700

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone (CID 70033763) is 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone is CNc1cccc(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone?
The InChIKey is RNGDIVNEBIVOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-16-13-26(22(27)15-28-21-6-4-5-20(11-21)24-3)17(2)12-25(16)14-18-7-9-19(23)10-8-18/h4-11,16-17,24H,12-15H2,1-3H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone?
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone has a molecular weight of 385.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[3-(methylamino)phenoxy]ethanone is sourced from PubChem (CID 70033763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).