1-(2,4-difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione

C18H25F2N3O2 — CID 51119308

IUPAC1-(2,4-difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione
SMILESCN(C)CCN1CCN(C(=O)CCC(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H25F2N3O2/c1-21(2)7-8-22-9-11-23(12-10-22)18(25)6-5-17(24)15-4-3-14(19)13-16(15)20/h3-4,13H,5-12H2,1-2H3
InChIKeyGWNADBFMOGTMLL-UHFFFAOYSA-N
MW353.41 g/mol
LogP1.63
Rot. Bonds7

About 1-(2,4-difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione

1-(2,4-difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione (PubChem CID 51119308) has the molecular formula C18H25F2N3O2 and a molecular weight of 353.41 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione
PubChem CID51119308
Molecular FormulaC18H25F2N3O2
Molecular Weight353.41 g/mol
Exact Mass353.19
IUPAC Name1-(2,4-difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione
SMILESCN(C)CCN1CCN(C(=O)CCC(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H25F2N3O2/c1-21(2)7-8-22-9-11-23(12-10-22)18(25)6-5-17(24)15-4-3-14(19)13-16(15)20/h3-4,13H,5-12H2,1-2H3
InChIKeyGWNADBFMOGTMLL-UHFFFAOYSA-N
XLogP1.63
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,4-difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione (CID 51119308) is 1-(2,4-difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,4-difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,4-difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione is CN(C)CCN1CCN(C(=O)CCC(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione?
The InChIKey is GWNADBFMOGTMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O2/c1-21(2)7-8-22-9-11-23(12-10-22)18(25)6-5-17(24)15-4-3-14(19)13-16(15)20/h3-4,13H,5-12H2,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione?
1-(2,4-difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione has a molecular weight of 353.41 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 51119308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).