[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate

C21H21N3O3 — CID 30656430

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate
SMILESN#CCc1ccccc1C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21N3O3/c22-11-10-17-6-4-5-9-19(17)21(26)27-16-20(25)24-14-12-23(13-15-24)18-7-2-1-3-8-18/h1-9H,10,12-16H2
InChIKeyBBRLGIJSDHRRIE-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.26
Rot. Bonds5

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate (PubChem CID 30656430) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate
PubChem CID30656430
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate
SMILESN#CCc1ccccc1C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21N3O3/c22-11-10-17-6-4-5-9-19(17)21(26)27-16-20(25)24-14-12-23(13-15-24)18-7-2-1-3-8-18/h1-9H,10,12-16H2
InChIKeyBBRLGIJSDHRRIE-UHFFFAOYSA-N
XLogP2.26
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate
CID 30688378
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-chloro-2-hydroxybenzoate
CID 7990421
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylindole-3-carboxylate
CID 40703975
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate
CID 29352285
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-chlorophenyl)acetate
CID 7837073
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate
CID 7990009
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376508
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752072
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2526458
2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile
CID 94805588
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376507
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxybenzoate
CID 7261551

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate (CID 30656430) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate is N#CCc1ccccc1C(=O)OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate?
The InChIKey is BBRLGIJSDHRRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c22-11-10-17-6-4-5-9-19(17)21(26)27-16-20(25)24-14-12-23(13-15-24)18-7-2-1-3-8-18/h1-9H,10,12-16H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate has a molecular weight of 363.42 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate is sourced from PubChem (CID 30656430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).