ethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate

C21H24N4O4 — CID 3163313

IUPACethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cccnc2)c1
InChIInChI=1S/C21H24N4O4/c1-3-29-21(28)16-6-7-19(25-11-9-24(10-12-25)15(2)26)18(13-16)23-20(27)17-5-4-8-22-14-17/h4-8,13-14H,3,9-12H2,1-2H3,(H,23,27)
InChIKeyUCBVFTKAZAZLCH-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.18
Rot. Bonds5

About ethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate

ethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate (PubChem CID 3163313) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate
PubChem CID3163313
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cccnc2)c1
InChIInChI=1S/C21H24N4O4/c1-3-29-21(28)16-6-7-19(25-11-9-24(10-12-25)15(2)26)18(13-16)23-20(27)17-5-4-8-22-14-17/h4-8,13-14H,3,9-12H2,1-2H3,(H,23,27)
InChIKeyUCBVFTKAZAZLCH-UHFFFAOYSA-N
XLogP2.18
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate?
The IUPAC name of ethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate (CID 3163313) is ethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate.
What is the SMILES notation for ethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate?
The canonical SMILES for ethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate is CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cccnc2)c1.
What is the InChIKey of ethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate?
The InChIKey is UCBVFTKAZAZLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-3-29-21(28)16-6-7-19(25-11-9-24(10-12-25)15(2)26)18(13-16)23-20(27)17-5-4-8-22-14-17/h4-8,13-14H,3,9-12H2,1-2H3,(H,23,27).
What are the key properties of ethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate?
ethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate has a molecular weight of 396.45 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate is sourced from PubChem (CID 3163313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).