3-benzamido-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid

C24H28N4O4 — CID 46285352

IUPAC3-benzamido-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)c(NC(=O)c2ccccc2)c1
InChIInChI=1S/C24H28N4O4/c29-22(28-10-4-5-11-28)17-26-12-14-27(15-13-26)21-9-8-19(24(31)32)16-20(21)25-23(30)18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15,17H2,(H,25,30)(H,31,32)
InChIKeyYATZOQXAGGWWBC-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.38
Rot. Bonds6

About 3-benzamido-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid

3-benzamido-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid (PubChem CID 46285352) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-benzamido-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-benzamido-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
PubChem CID46285352
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name3-benzamido-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)c(NC(=O)c2ccccc2)c1
InChIInChI=1S/C24H28N4O4/c29-22(28-10-4-5-11-28)17-26-12-14-27(15-13-26)21-9-8-19(24(31)32)16-20(21)25-23(30)18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15,17H2,(H,25,30)(H,31,32)
InChIKeyYATZOQXAGGWWBC-UHFFFAOYSA-N
XLogP2.38
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzamido-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-benzamido-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid (CID 46285352) is 3-benzamido-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-benzamido-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-benzamido-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)c(NC(=O)c2ccccc2)c1.
What is the InChIKey of 3-benzamido-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid?
The InChIKey is YATZOQXAGGWWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c29-22(28-10-4-5-11-28)17-26-12-14-27(15-13-26)21-9-8-19(24(31)32)16-20(21)25-23(30)18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15,17H2,(H,25,30)(H,31,32).
What are the key properties of 3-benzamido-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid?
3-benzamido-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid has a molecular weight of 436.51 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 46285352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).