1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione

C22H26N2O2 — CID 56502423

IUPAC1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione
SMILESCC(C)(C)c1ccc(C(=O)C(=O)N2CCC(Nc3ccccc3)C2)cc1
InChIInChI=1S/C22H26N2O2/c1-22(2,3)17-11-9-16(10-12-17)20(25)21(26)24-14-13-19(15-24)23-18-7-5-4-6-8-18/h4-12,19,23H,13-15H2,1-3H3
InChIKeyWNZJPVRNMZNBQV-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.88
Rot. Bonds4

About 1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione

1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione (PubChem CID 56502423) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione
PubChem CID56502423
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione
SMILESCC(C)(C)c1ccc(C(=O)C(=O)N2CCC(Nc3ccccc3)C2)cc1
InChIInChI=1S/C22H26N2O2/c1-22(2,3)17-11-9-16(10-12-17)20(25)21(26)24-14-13-19(15-24)23-18-7-5-4-6-8-18/h4-12,19,23H,13-15H2,1-3H3
InChIKeyWNZJPVRNMZNBQV-UHFFFAOYSA-N
XLogP3.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(4-anilinopiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 77309770
(3-anilinopyrrolidin-1-yl)-cyclopropylmethanone
CID 134813424
(3R)-3-anilino-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 95239711
(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413934
4-[(1-acetylpiperidin-4-yl)amino]benzoic acid
CID 43774308
1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 56503062
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
1-(4-tert-butylbenzoyl)-N-phenylpiperidine-4-carboxamide
CID 113006047
1-(3-anilinopyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 56503572
N-[2-(3-anilinopyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide
CID 56504081
(4-anilinopiperidin-1-yl)-(3,4-dimethylphenyl)methanone
CID 86826256
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione?
The IUPAC name of 1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione (CID 56502423) is 1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione is CC(C)(C)c1ccc(C(=O)C(=O)N2CCC(Nc3ccccc3)C2)cc1.
What is the InChIKey of 1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione?
The InChIKey is WNZJPVRNMZNBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-22(2,3)17-11-9-16(10-12-17)20(25)21(26)24-14-13-19(15-24)23-18-7-5-4-6-8-18/h4-12,19,23H,13-15H2,1-3H3.
What are the key properties of 1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione?
1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione has a molecular weight of 350.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopyrrolidin-1-yl)-2-(4-tert-butylphenyl)ethane-1,2-dione is sourced from PubChem (CID 56502423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).