1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone

C24H30N3O2+ — CID 9207576

IUPAC1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)N1CC[NH+](CC(=O)N2CCCC2)CC1
InChIInChI=1S/C24H29N3O2/c28-23(18-20-8-10-22(11-9-20)21-6-2-1-3-7-21)27-16-14-25(15-17-27)19-24(29)26-12-4-5-13-26/h1-3,6-11H,4-5,12-19H2/p+1
InChIKeyHHKQPYHAYWDGJN-UHFFFAOYSA-O
MW392.52 g/mol
LogP1.25
Rot. Bonds5

About 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone

1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone (PubChem CID 9207576) has the molecular formula C24H30N3O2+ and a molecular weight of 392.52 g/mol. Its IUPAC name is 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone
PubChem CID9207576
Molecular FormulaC24H30N3O2+
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)N1CC[NH+](CC(=O)N2CCCC2)CC1
InChIInChI=1S/C24H29N3O2/c28-23(18-20-8-10-22(11-9-20)21-6-2-1-3-7-21)27-16-14-25(15-17-27)19-24(29)26-12-4-5-13-26/h1-3,6-11H,4-5,12-19H2/p+1
InChIKeyHHKQPYHAYWDGJN-UHFFFAOYSA-O
XLogP1.25
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-phenylphenyl)acetyl]piperidine-3-carboxylic acid
CID 45429214
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone
CID 17167239
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone
CID 4745609
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 43009927
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 77085636
1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 95724805
3-[(3R)-1-[2-(4-phenylphenyl)acetyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 25452719
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 121146584
2-phenyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]ethanone
CID 24720516
1-[(3R,4R)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 133265703
1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone
CID 107019336

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone?
The IUPAC name of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone (CID 9207576) is 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone.
What is the SMILES notation for 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone?
The canonical SMILES for 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone is O=C(Cc1ccc(-c2ccccc2)cc1)N1CC[NH+](CC(=O)N2CCCC2)CC1.
What is the InChIKey of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone?
The InChIKey is HHKQPYHAYWDGJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N3O2/c28-23(18-20-8-10-22(11-9-20)21-6-2-1-3-7-21)27-16-14-25(15-17-27)19-24(29)26-12-4-5-13-26/h1-3,6-11H,4-5,12-19H2/p+1.
What are the key properties of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone?
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone has a molecular weight of 392.52 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone is sourced from PubChem (CID 9207576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).