ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazine-1-carboxylate

C16H21F2N3O3 — CID 719532

IUPACethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H21F2N3O3/c1-2-24-16(23)21-9-7-20(8-10-21)6-5-15(22)19-12-3-4-13(17)14(18)11-12/h3-4,11H,2,5-10H2,1H3,(H,19,22)
InChIKeyJDGAUQQEDVAFFB-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.07
Rot. Bonds5

About ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazine-1-carboxylate

ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 719532) has the molecular formula C16H21F2N3O3 and a molecular weight of 341.36 g/mol. Its IUPAC name is ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazine-1-carboxylate
PubChem CID719532
Molecular FormulaC16H21F2N3O3
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Nameethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H21F2N3O3/c1-2-24-16(23)21-9-7-20(8-10-21)6-5-15(22)19-12-3-4-13(17)14(18)11-12/h3-4,11H,2,5-10H2,1H3,(H,19,22)
InChIKeyJDGAUQQEDVAFFB-UHFFFAOYSA-N
XLogP2.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazine-1-carboxylate (CID 719532) is ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1.
What is the InChIKey of ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is JDGAUQQEDVAFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O3/c1-2-24-16(23)21-9-7-20(8-10-21)6-5-15(22)19-12-3-4-13(17)14(18)11-12/h3-4,11H,2,5-10H2,1H3,(H,19,22).
What are the key properties of ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazine-1-carboxylate?
ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazine-1-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 719532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).