2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone

C22H27F2N3O — CID 78754211

IUPAC2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccccc1CN1CCN(C(=O)CNC(C)c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H27F2N3O/c1-16-5-3-4-6-18(16)15-26-9-11-27(12-10-26)22(28)14-25-17(2)20-8-7-19(23)13-21(20)24/h3-8,13,17,25H,9-12,14-15H2,1-2H3
InChIKeyOCPJWWSWRXHGQM-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.27
Rot. Bonds6

About 2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone

2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 78754211) has the molecular formula C22H27F2N3O and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID78754211
Molecular FormulaC22H27F2N3O
Molecular Weight387.47 g/mol
Exact Mass387.21
IUPAC Name2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccccc1CN1CCN(C(=O)CNC(C)c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H27F2N3O/c1-16-5-3-4-6-18(16)15-26-9-11-27(12-10-26)22(28)14-25-17(2)20-8-7-19(23)13-21(20)24/h3-8,13,17,25H,9-12,14-15H2,1-2H3
InChIKeyOCPJWWSWRXHGQM-UHFFFAOYSA-N
XLogP3.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115573568
2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethanone
CID 112796891
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8688565
2-(2-fluorophenyl)sulfanyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55359683
2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-N-(2-methylphenyl)acetamide
CID 9369627
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8688434
2-fluoro-1-[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one
CID 154706420
2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-N-phenylacetamide
CID 9369815
N-(4-fluorophenyl)-2-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30737327
1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone
CID 81380441
4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 9162523

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 78754211) is 2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone is Cc1ccccc1CN1CCN(C(=O)CNC(C)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is OCPJWWSWRXHGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O/c1-16-5-3-4-6-18(16)15-26-9-11-27(12-10-26)22(28)14-25-17(2)20-8-7-19(23)13-21(20)24/h3-8,13,17,25H,9-12,14-15H2,1-2H3.
What are the key properties of 2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 387.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 78754211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).