1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione

C20H22N2O2 — CID 86920444

IUPAC1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCC2c2ccncc2)cc1
InChIInChI=1S/C20H22N2O2/c1-15-4-6-17(7-5-15)19(23)8-9-20(24)22-14-2-3-18(22)16-10-12-21-13-11-16/h4-7,10-13,18H,2-3,8-9,14H2,1H3
InChIKeyAZEJGESCINEUIV-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.72
Rot. Bonds5

About 1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione

1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione (PubChem CID 86920444) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione
PubChem CID86920444
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCC2c2ccncc2)cc1
InChIInChI=1S/C20H22N2O2/c1-15-4-6-17(7-5-15)19(23)8-9-20(24)22-14-2-3-18(22)16-10-12-21-13-11-16/h4-7,10-13,18H,2-3,8-9,14H2,1H3
InChIKeyAZEJGESCINEUIV-UHFFFAOYSA-N
XLogP3.72
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione 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

4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
CID 43578440
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 86951341
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 51254000
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 51255954
2-(2,4-dimethylphenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86920438
N-[(4-methylphenyl)methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 47022403
5-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(2-pyridin-4-ylpyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
CID 43048123
4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one
CID 97241360
1-(2-ethylpiperidin-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 110295013
(4-ethylphenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939220
(1-tert-butylpyrazol-4-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 56815043
N-(4-methylphenyl)sulfonyl-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 110874698

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione (CID 86920444) is 1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCCC2c2ccncc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione?
The InChIKey is AZEJGESCINEUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-15-4-6-17(7-5-15)19(23)8-9-20(24)22-14-2-3-18(22)16-10-12-21-13-11-16/h4-7,10-13,18H,2-3,8-9,14H2,1H3.
What are the key properties of 1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione?
1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione has a molecular weight of 322.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 86920444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).