[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C22H21ClN4O4 — CID 55398209

IUPAC[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H21ClN4O4/c23-17-2-1-3-19(14-17)26-10-12-27(13-11-26)21(29)15-31-22(30)16-4-6-18(7-5-16)25-20(28)8-9-24/h1-7,14H,8,10-13,15H2,(H,25,28)
InChIKeyNFVCLRVSISQDGC-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.70
Rot. Bonds6

About [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 55398209) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID55398209
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H21ClN4O4/c23-17-2-1-3-19(14-17)26-10-12-27(13-11-26)21(29)15-31-22(30)16-4-6-18(7-5-16)25-20(28)8-9-24/h1-7,14H,8,10-13,15H2,(H,25,28)
InChIKeyNFVCLRVSISQDGC-UHFFFAOYSA-N
XLogP2.70
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]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-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548847
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018392
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9483682
ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate
CID 108949464
3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide
CID 108950654
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886506
2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 32697295
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide
CID 3499855
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341308
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 55403110
N-(3-chlorophenyl)-4-[(2-cyanoacetyl)amino]benzamide
CID 2475447
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]propanamide
CID 112984512

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 55398209) is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is NFVCLRVSISQDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c23-17-2-1-3-19(14-17)26-10-12-27(13-11-26)21(29)15-31-22(30)16-4-6-18(7-5-16)25-20(28)8-9-24/h1-7,14H,8,10-13,15H2,(H,25,28).
What are the key properties of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 440.89 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 55398209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).