[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate

C26H26ClN3O3 — CID 46508962

IUPAC[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate
SMILESO=C(COC(=O)c1ccccc1Cl)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H26ClN3O3/c27-24-9-5-4-8-23(24)26(32)33-19-25(31)28-21-10-12-22(13-11-21)30-16-14-29(15-17-30)18-20-6-2-1-3-7-20/h1-13H,14-19H2,(H,28,31)
InChIKeyGJPFQZBPRGOKRE-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.46
Rot. Bonds7

About [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate

[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate (PubChem CID 46508962) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate
PubChem CID46508962
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate
SMILESO=C(COC(=O)c1ccccc1Cl)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H26ClN3O3/c27-24-9-5-4-8-23(24)26(32)33-19-25(31)28-21-10-12-22(13-11-21)30-16-14-29(15-17-30)18-20-6-2-1-3-7-20/h1-13H,14-19H2,(H,28,31)
InChIKeyGJPFQZBPRGOKRE-UHFFFAOYSA-N
XLogP4.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 55476514
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 46508954
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 16611504
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate
CID 46638259
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate
CID 18289327
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 16624736
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17319465
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1289050
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 16624616
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 16610854
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate
CID 7857974
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46425538

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate?
The IUPAC name of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate (CID 46508962) is [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate.
What is the SMILES notation for [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate?
The canonical SMILES for [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate is O=C(COC(=O)c1ccccc1Cl)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate?
The InChIKey is GJPFQZBPRGOKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c27-24-9-5-4-8-23(24)26(32)33-19-25(31)28-21-10-12-22(13-11-21)30-16-14-29(15-17-30)18-20-6-2-1-3-7-20/h1-13H,14-19H2,(H,28,31).
What are the key properties of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate?
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate has a molecular weight of 463.97 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate is sourced from PubChem (CID 46508962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).