3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide

C24H31N3O2 — CID 108965462

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide
SMILESCc1cccc(N2CCN(C(=O)C(C)(C)C(=O)N(C)c3ccccc3)CC2)c1C
InChIInChI=1S/C24H31N3O2/c1-18-10-9-13-21(19(18)2)26-14-16-27(17-15-26)23(29)24(3,4)22(28)25(5)20-11-7-6-8-12-20/h6-13H,14-17H2,1-5H3
InChIKeyXGVZASXWKLBNEK-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.64
Rot. Bonds4

About 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide (PubChem CID 108965462) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide
PubChem CID108965462
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide
SMILESCc1cccc(N2CCN(C(=O)C(C)(C)C(=O)N(C)c3ccccc3)CC2)c1C
InChIInChI=1S/C24H31N3O2/c1-18-10-9-13-21(19(18)2)26-14-16-27(17-15-26)23(29)24(3,4)22(28)25(5)20-11-7-6-8-12-20/h6-13H,14-17H2,1-5H3
InChIKeyXGVZASXWKLBNEK-UHFFFAOYSA-N
XLogP3.64
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.64
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

1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione
CID 108965457
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methyl-2-oxo-N-phenylacetamide
CID 108521011
4-(2,3-dimethylphenyl)-N,N-diphenylpiperazine-1-carboxamide
CID 1305709
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methyl-N-phenylpropanamide
CID 109029653
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide
CID 108963961
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
CID 108965460
2-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 112766333
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenylcyclobutyl)methanone
CID 110436569
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethyl-3-oxo-N-phenylpropanamide
CID 108950576

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide (CID 108965462) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide is Cc1cccc(N2CCN(C(=O)C(C)(C)C(=O)N(C)c3ccccc3)CC2)c1C.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide?
The InChIKey is XGVZASXWKLBNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-18-10-9-13-21(19(18)2)26-14-16-27(17-15-26)23(29)24(3,4)22(28)25(5)20-11-7-6-8-12-20/h6-13H,14-17H2,1-5H3.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide has a molecular weight of 393.53 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 108965462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).