ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate

C22H25N3O4 — CID 108949464

IUPACethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O4/c1-2-29-22(28)17-8-10-18(11-9-17)23-20(26)16-21(27)25-14-12-24(13-15-25)19-6-4-3-5-7-19/h3-11H,2,12-16H2,1H3,(H,23,26)
InChIKeyIFXNFGIHTPOKNX-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.54
Rot. Bonds6

About ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate

ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate (PubChem CID 108949464) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate
PubChem CID108949464
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nameethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O4/c1-2-29-22(28)17-8-10-18(11-9-17)23-20(26)16-21(27)25-14-12-24(13-15-25)19-6-4-3-5-7-19/h3-11H,2,12-16H2,1H3,(H,23,26)
InChIKeyIFXNFGIHTPOKNX-UHFFFAOYSA-N
XLogP2.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17469283
ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
CID 42767164
N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949408
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]propanamide
CID 2988409
N-(3-acetylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949450
ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950364
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-ethoxybenzoate
CID 17447126
ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112405
methyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17407026
ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
CID 110672913
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate (CID 108949464) is ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate?
The InChIKey is IFXNFGIHTPOKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-2-29-22(28)17-8-10-18(11-9-17)23-20(26)16-21(27)25-14-12-24(13-15-25)19-6-4-3-5-7-19/h3-11H,2,12-16H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate?
ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate has a molecular weight of 395.46 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate is sourced from PubChem (CID 108949464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).