2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide

C24H29N5O2+2 — CID 9450250

IUPAC2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
SMILESN#Cc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)cc1
InChIInChI=1S/C24H27N5O2/c25-16-19-3-5-20(6-4-19)17-27-12-14-28(15-13-27)18-23(30)26-21-7-9-22(10-8-21)29-11-1-2-24(29)31/h3-10H,1-2,11-15,17-18H2,(H,26,30)/p+2
InChIKeyHOCDPSKKMDDGPR-UHFFFAOYSA-P
MW419.53 g/mol
LogP-0.39
Rot. Bonds6

About 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide

2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide (PubChem CID 9450250) has the molecular formula C24H29N5O2+2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
PubChem CID9450250
Molecular FormulaC24H29N5O2+2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
SMILESN#Cc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)cc1
InChIInChI=1S/C24H27N5O2/c25-16-19-3-5-20(6-4-19)17-27-12-14-28(15-13-27)18-23(30)26-21-7-9-22(10-8-21)29-11-1-2-24(29)31/h3-10H,1-2,11-15,17-18H2,(H,26,30)/p+2
InChIKeyHOCDPSKKMDDGPR-UHFFFAOYSA-P
XLogP-0.39
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzylpiperidin-1-ium-1-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 8538965
N-[4-(cyanomethyl)phenyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 27446201
N-(4-chloro-3-cyanophenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 86913737
3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 8597782
N-[4-(2-oxoimidazolidin-1-yl)phenyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 99170180
3-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 18072161
N-[4-(cyanomethyl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9260210
2-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(4-phenylphenyl)acetamide
CID 9206369
1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412908
2-(4-fluorophenyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 7687249
N-(4-methoxyphenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9042283
N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 7686436

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide (CID 9450250) is 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide is N#Cc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The InChIKey is HOCDPSKKMDDGPR-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H27N5O2/c25-16-19-3-5-20(6-4-19)17-27-12-14-28(15-13-27)18-23(30)26-21-7-9-22(10-8-21)29-11-1-2-24(29)31/h3-10H,1-2,11-15,17-18H2,(H,26,30)/p+2.
What are the key properties of 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide has a molecular weight of 419.53 g/mol, XLogP of -0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 9450250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).