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

C23H29N3O2 — CID 108950576

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethyl-3-oxo-N-phenylpropanamide
SMILESCCN(C(=O)CC(=O)N1CCN(c2cccc(C)c2C)CC1)c1ccccc1
InChIInChI=1S/C23H29N3O2/c1-4-26(20-10-6-5-7-11-20)23(28)17-22(27)25-15-13-24(14-16-25)21-12-8-9-18(2)19(21)3/h5-12H,4,13-17H2,1-3H3
InChIKeyXJTFPHAUOFLGEL-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.40
Rot. Bonds5

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

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethyl-3-oxo-N-phenylpropanamide (PubChem CID 108950576) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethyl-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethyl-3-oxo-N-phenylpropanamide
PubChem CID108950576
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethyl-3-oxo-N-phenylpropanamide
SMILESCCN(C(=O)CC(=O)N1CCN(c2cccc(C)c2C)CC1)c1ccccc1
InChIInChI=1S/C23H29N3O2/c1-4-26(20-10-6-5-7-11-20)23(28)17-22(27)25-15-13-24(14-16-25)21-12-8-9-18(2)19(21)3/h5-12H,4,13-17H2,1-3H3
InChIKeyXJTFPHAUOFLGEL-UHFFFAOYSA-N
XLogP3.40
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.40
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-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944716
4-(2,3-dimethylphenyl)-N,N-diphenylpiperazine-1-carboxamide
CID 1305709
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4188285
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 46056295
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile;hydrochloride
CID 108814619
(E)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9155049
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methyl-2-oxo-N-phenylacetamide
CID 108521011

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethyl-3-oxo-N-phenylpropanamide?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethyl-3-oxo-N-phenylpropanamide (CID 108950576) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethyl-3-oxo-N-phenylpropanamide.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethyl-3-oxo-N-phenylpropanamide?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethyl-3-oxo-N-phenylpropanamide is CCN(C(=O)CC(=O)N1CCN(c2cccc(C)c2C)CC1)c1ccccc1.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethyl-3-oxo-N-phenylpropanamide?
The InChIKey is XJTFPHAUOFLGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-4-26(20-10-6-5-7-11-20)23(28)17-22(27)25-15-13-24(14-16-25)21-12-8-9-18(2)19(21)3/h5-12H,4,13-17H2,1-3H3.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethyl-3-oxo-N-phenylpropanamide?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethyl-3-oxo-N-phenylpropanamide has a molecular weight of 379.50 g/mol, XLogP of 3.40, 5 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-ethyl-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 108950576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).