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

C26H25Cl2N3O3 — CID 55476514

IUPAC[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H25Cl2N3O3/c27-20-6-11-23(24(28)16-20)26(33)34-18-25(32)29-21-7-9-22(10-8-21)31-14-12-30(13-15-31)17-19-4-2-1-3-5-19/h1-11,16H,12-15,17-18H2,(H,29,32)
InChIKeyMKOOENFEOYEHNZ-UHFFFAOYSA-N
MW498.41 g/mol
LogP5.11
Rot. Bonds7

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

[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate (PubChem CID 55476514) has the molecular formula C26H25Cl2N3O3 and a molecular weight of 498.41 g/mol. Its IUPAC name is [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate
PubChem CID55476514
Molecular FormulaC26H25Cl2N3O3
Molecular Weight498.41 g/mol
Exact Mass497.13
IUPAC Name[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H25Cl2N3O3/c27-20-6-11-23(24(28)16-20)26(33)34-18-25(32)29-21-7-9-22(10-8-21)31-14-12-30(13-15-31)17-19-4-2-1-3-5-19/h1-11,16H,12-15,17-18H2,(H,29,32)
InChIKeyMKOOENFEOYEHNZ-UHFFFAOYSA-N
XLogP5.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 55.11
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-chlorobenzoate
CID 46508962
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate
CID 7857974
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 55476319
[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-ethylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7863033
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate
CID 18289327
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1289050
[2-(4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 2715251
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2417027
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17319465

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate (CID 55476514) is [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate is O=C(COC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate?
The InChIKey is MKOOENFEOYEHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3/c27-20-6-11-23(24(28)16-20)26(33)34-18-25(32)29-21-7-9-22(10-8-21)31-14-12-30(13-15-31)17-19-4-2-1-3-5-19/h1-11,16H,12-15,17-18H2,(H,29,32).
What are the key properties of [2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate?
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2,4-dichlorobenzoate has a molecular weight of 498.41 g/mol, XLogP of 5.11, 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] 2,4-dichlorobenzoate is sourced from PubChem (CID 55476514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).