ethyl 4-(4-benzoylpiperazin-1-yl)-3-(furan-2-carbonylamino)benzoate

C25H25N3O5 — CID 3163315

IUPACethyl 4-(4-benzoylpiperazin-1-yl)-3-(furan-2-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1
InChIInChI=1S/C25H25N3O5/c1-2-32-25(31)19-10-11-21(20(17-19)26-23(29)22-9-6-16-33-22)27-12-14-28(15-13-27)24(30)18-7-4-3-5-8-18/h3-11,16-17H,2,12-15H2,1H3,(H,26,29)
InChIKeyRESXEJDJNAZXQJ-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.67
Rot. Bonds6

About ethyl 4-(4-benzoylpiperazin-1-yl)-3-(furan-2-carbonylamino)benzoate

ethyl 4-(4-benzoylpiperazin-1-yl)-3-(furan-2-carbonylamino)benzoate (PubChem CID 3163315) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is ethyl 4-(4-benzoylpiperazin-1-yl)-3-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-benzoylpiperazin-1-yl)-3-(furan-2-carbonylamino)benzoate
PubChem CID3163315
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Nameethyl 4-(4-benzoylpiperazin-1-yl)-3-(furan-2-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1
InChIInChI=1S/C25H25N3O5/c1-2-32-25(31)19-10-11-21(20(17-19)26-23(29)22-9-6-16-33-22)27-12-14-28(15-13-27)24(30)18-7-4-3-5-8-18/h3-11,16-17H,2,12-15H2,1H3,(H,26,29)
InChIKeyRESXEJDJNAZXQJ-UHFFFAOYSA-N
XLogP3.67
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzoylpiperazin-1-yl)-3-(furan-2-carbonylamino)benzoate?
The IUPAC name of ethyl 4-(4-benzoylpiperazin-1-yl)-3-(furan-2-carbonylamino)benzoate (CID 3163315) is ethyl 4-(4-benzoylpiperazin-1-yl)-3-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for ethyl 4-(4-benzoylpiperazin-1-yl)-3-(furan-2-carbonylamino)benzoate?
The canonical SMILES for ethyl 4-(4-benzoylpiperazin-1-yl)-3-(furan-2-carbonylamino)benzoate is CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1.
What is the InChIKey of ethyl 4-(4-benzoylpiperazin-1-yl)-3-(furan-2-carbonylamino)benzoate?
The InChIKey is RESXEJDJNAZXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-2-32-25(31)19-10-11-21(20(17-19)26-23(29)22-9-6-16-33-22)27-12-14-28(15-13-27)24(30)18-7-4-3-5-8-18/h3-11,16-17H,2,12-15H2,1H3,(H,26,29).
What are the key properties of ethyl 4-(4-benzoylpiperazin-1-yl)-3-(furan-2-carbonylamino)benzoate?
ethyl 4-(4-benzoylpiperazin-1-yl)-3-(furan-2-carbonylamino)benzoate has a molecular weight of 447.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzoylpiperazin-1-yl)-3-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 3163315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).