2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione

C20H29N3O2 — CID 108958401

IUPAC2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)C(C)(C)C(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C20H29N3O2/c1-16-7-6-8-17(15-16)21-11-13-23(14-12-21)19(25)20(2,3)18(24)22-9-4-5-10-22/h6-8,15H,4-5,9-14H2,1-3H3
InChIKeyKSDOWBNHNZGTFE-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.29
Rot. Bonds3

About 2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione

2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione (PubChem CID 108958401) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
PubChem CID108958401
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)C(C)(C)C(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C20H29N3O2/c1-16-7-6-8-17(15-16)21-11-13-23(14-12-21)19(25)20(2,3)18(24)22-9-4-5-10-22/h6-8,15H,4-5,9-14H2,1-3H3
InChIKeyKSDOWBNHNZGTFE-UHFFFAOYSA-N
XLogP2.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108961055
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
[2-[4-(3-methylphenyl)piperazine-1-carbonyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131849
2-amino-2-ethyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 79813373
2-(4-chlorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 113197535
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-propylpropanamide
CID 108957034
[4-(3-methylphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295146
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108961842
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
N-(2-methoxyethyl)-2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108959490

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione?
The IUPAC name of 2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione (CID 108958401) is 2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione.
What is the SMILES notation for 2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione?
The canonical SMILES for 2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione is Cc1cccc(N2CCN(C(=O)C(C)(C)C(=O)N3CCCC3)CC2)c1.
What is the InChIKey of 2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione?
The InChIKey is KSDOWBNHNZGTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-16-7-6-8-17(15-16)21-11-13-23(14-12-21)19(25)20(2,3)18(24)22-9-4-5-10-22/h6-8,15H,4-5,9-14H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione?
2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione has a molecular weight of 343.47 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione is sourced from PubChem (CID 108958401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).