4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde

C21H23N3O2 — CID 167101884

IUPAC4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccc(-c3cccc(N4CCCC4=O)c3)cc2)CC1
InChIInChI=1S/C21H23N3O2/c25-16-22-11-13-23(14-12-22)19-8-6-17(7-9-19)18-3-1-4-20(15-18)24-10-2-5-21(24)26/h1,3-4,6-9,15-16H,2,5,10-14H2
InChIKeyXFKJBGBOEQMYIB-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.76
Rot. Bonds4

About 4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde

4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde (PubChem CID 167101884) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde
PubChem CID167101884
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccc(-c3cccc(N4CCCC4=O)c3)cc2)CC1
InChIInChI=1S/C21H23N3O2/c25-16-22-11-13-23(14-12-22)19-8-6-17(7-9-19)18-3-1-4-20(15-18)24-10-2-5-21(24)26/h1,3-4,6-9,15-16H,2,5,10-14H2
InChIKeyXFKJBGBOEQMYIB-UHFFFAOYSA-N
XLogP2.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

3-oxo-4-(3-phenylphenyl)piperazine-1-carbaldehyde
CID 143166174
1-(3-hydroxyphenyl)pyrrolidin-2-one
CID 736761
5-[3-(2-oxopyrrolidin-1-yl)phenyl]furan-2-carbaldehyde
CID 169332676
1-[4-(3-methylphenyl)phenyl]piperidin-2-one
CID 156557854
1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 102501069
1-[3-[3-(2-oxopyrrolidin-1-yl)phenoxy]phenyl]pyrrolidin-2-one
CID 142760205
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]pyrrolidin-2-one
CID 9398580
1-[3-(aminomethyl)phenyl]pyrrolidin-2-one;hydrochloride
CID 68967881
2-hydroxy-5-[3-(2-oxopiperidin-1-yl)phenyl]benzenesulfonamide
CID 167788277
1-(4-phenylphenyl)aziridine
CID 152682568
1-[3-(ethylaminomethyl)phenyl]pyrrolidin-2-one
CID 63272633

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde (CID 167101884) is 4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde is O=CN1CCN(c2ccc(-c3cccc(N4CCCC4=O)c3)cc2)CC1.
What is the InChIKey of 4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde?
The InChIKey is XFKJBGBOEQMYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-16-22-11-13-23(14-12-22)19-8-6-17(7-9-19)18-3-1-4-20(15-18)24-10-2-5-21(24)26/h1,3-4,6-9,15-16H,2,5,10-14H2.
What are the key properties of 4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde?
4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde has a molecular weight of 349.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-oxopyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 167101884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).