ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate

C15H19F2N3O3 — CID 109003914

IUPACethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNc2ccc(F)cc2F)CC1
InChIInChI=1S/C15H19F2N3O3/c1-2-23-15(22)20-7-5-19(6-8-20)14(21)10-18-13-4-3-11(16)9-12(13)17/h3-4,9,18H,2,5-8,10H2,1H3
InChIKeyZAIBDKLIMXZPFG-UHFFFAOYSA-N
MW327.33 g/mol
LogP1.68
Rot. Bonds4

About ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate (PubChem CID 109003914) has the molecular formula C15H19F2N3O3 and a molecular weight of 327.33 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate
PubChem CID109003914
Molecular FormulaC15H19F2N3O3
Molecular Weight327.33 g/mol
Exact Mass327.14
IUPAC Nameethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNc2ccc(F)cc2F)CC1
InChIInChI=1S/C15H19F2N3O3/c1-2-23-15(22)20-7-5-19(6-8-20)14(21)10-18-13-4-3-11(16)9-12(13)17/h3-4,9,18H,2,5-8,10H2,1H3
InChIKeyZAIBDKLIMXZPFG-UHFFFAOYSA-N
XLogP1.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(2-fluoroanilino)acetyl]piperazine-1-carboxylate
CID 109003873
2-(2,4-difluoroanilino)-1-piperidin-1-ylethanone
CID 28582835
2-(2,4-difluoroanilino)-1-morpholin-4-ylethanone
CID 28582837
ethyl 4-[2-(2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 109003881
ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2064227
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2,4-difluoroanilino)ethanone
CID 109004385
2-(2-fluoro-4-methylanilino)-1-piperidin-1-ylethanone
CID 28826126
ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate
CID 109029120
ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate
CID 107877129
2-(2,4-difluoroanilino)-N-(2,4-difluorophenyl)acetamide
CID 109011050
2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 109000108
ethyl 4-[2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]acetyl]piperazine-1-carboxylate
CID 110305629

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate (CID 109003914) is ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CNc2ccc(F)cc2F)CC1.
What is the InChIKey of ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate?
The InChIKey is ZAIBDKLIMXZPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O3/c1-2-23-15(22)20-7-5-19(6-8-20)14(21)10-18-13-4-3-11(16)9-12(13)17/h3-4,9,18H,2,5-8,10H2,1H3.
What are the key properties of ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate has a molecular weight of 327.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 109003914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).