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

C21H24ClN3O3 — CID 9228798

IUPAC[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)N2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C21H24ClN3O3/c1-23(2)17-7-5-6-16(14-17)21(27)28-15-20(26)25-12-10-24(11-13-25)19-9-4-3-8-18(19)22/h3-9,14H,10-13,15H2,1-2H3
InChIKeyPKERIQPOTLFAKE-UHFFFAOYSA-N
MW401.89 g/mol
LogP2.91
Rot. Bonds5

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

[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 9228798) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID9228798
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)N2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C21H24ClN3O3/c1-23(2)17-7-5-6-16(14-17)21(27)28-15-20(26)25-12-10-24(11-13-25)19-9-4-3-8-18(19)22/h3-9,14H,10-13,15H2,1-2H3
InChIKeyPKERIQPOTLFAKE-UHFFFAOYSA-N
XLogP2.91
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2481637
[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347818
[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841052
phenacyl 3-(dimethylamino)benzoate
CID 624872
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 9483749
(2-oxo-2-pyrrolidin-1-ylethyl) 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577860
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201324
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018392
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 7789969
[2-[5-(2-morpholin-4-yl-2-oxoethyl)thiophen-2-yl]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7774827
[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 8808717
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9483682

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(dimethylamino)benzoate (CID 9228798) is [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCC(=O)N2CCN(c3ccccc3Cl)CC2)c1.
What is the InChIKey of [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is PKERIQPOTLFAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-23(2)17-7-5-6-16(14-17)21(27)28-15-20(26)25-12-10-24(11-13-25)19-9-4-3-8-18(19)22/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 401.89 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 9228798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).