N-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide

C16H21N3O3 — CID 108944755

IUPACN-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
SMILESCCc1ccc(NC(=O)CC(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C16H21N3O3/c1-2-13-3-5-14(6-4-13)17-15(21)11-16(22)19-9-7-18(12-20)8-10-19/h3-6,12H,2,7-11H2,1H3,(H,17,21)
InChIKeyVNKPRAPHVUJAGM-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.88
Rot. Bonds5

About N-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide

N-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 108944755) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
PubChem CID108944755
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC NameN-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
SMILESCCc1ccc(NC(=O)CC(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C16H21N3O3/c1-2-13-3-5-14(6-4-13)17-15(21)11-16(22)19-9-7-18(12-20)8-10-19/h3-6,12H,2,7-11H2,1H3,(H,17,21)
InChIKeyVNKPRAPHVUJAGM-UHFFFAOYSA-N
XLogP0.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944764
methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108944799
N-(2-fluorophenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944765
N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944753
ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950364
N-(4-ethylphenyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254526
N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 16653833
3-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108944941
N-(4-ethylphenyl)-2-[4-[2-(propan-2-ylamino)acetyl]piperazin-1-yl]acetamide
CID 177160364
N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide
CID 108952717
3-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)propanamide
CID 109018341
3-(4-formylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108944698

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of N-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide (CID 108944755) is N-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for N-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for N-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide is CCc1ccc(NC(=O)CC(=O)N2CCN(C=O)CC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is VNKPRAPHVUJAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-13-3-5-14(6-4-13)17-15(21)11-16(22)19-9-7-18(12-20)8-10-19/h3-6,12H,2,7-11H2,1H3,(H,17,21).
What are the key properties of N-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
N-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 303.36 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 108944755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).