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

C21H24ClN3O3 — CID 16624569

IUPAC[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate
SMILESCCN1CCN(c2ccc(NC(=O)COC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C21H24ClN3O3/c1-2-24-11-13-25(14-12-24)19-9-7-18(8-10-19)23-20(26)15-28-21(27)16-3-5-17(22)6-4-16/h3-10H,2,11-15H2,1H3,(H,23,26)
InChIKeyVQFCFXHEFVKZIQ-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.28
Rot. Bonds6

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

[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate (PubChem CID 16624569) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate
PubChem CID16624569
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate
SMILESCCN1CCN(c2ccc(NC(=O)COC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C21H24ClN3O3/c1-2-24-11-13-25(14-12-24)19-9-7-18(8-10-19)23-20(26)15-28-21(27)16-3-5-17(22)6-4-16/h3-10H,2,11-15H2,1H3,(H,23,26)
InChIKeyVQFCFXHEFVKZIQ-UHFFFAOYSA-N
XLogP3.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.28
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-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 16624736
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 16625588
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 16624472
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 16624616
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16625247
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 26288375
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 4-cyanobenzoate
CID 46638259
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3,5-dichlorobenzoate
CID 7665105
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 16624970
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969375
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 21216589
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 16624353

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate?
The IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate (CID 16624569) is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate?
The canonical SMILES for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate is CCN1CCN(c2ccc(NC(=O)COC(=O)c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate?
The InChIKey is VQFCFXHEFVKZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-2-24-11-13-25(14-12-24)19-9-7-18(8-10-19)23-20(26)15-28-21(27)16-3-5-17(22)6-4-16/h3-10H,2,11-15H2,1H3,(H,23,26).
What are the key properties of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate?
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate has a molecular weight of 401.89 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate is sourced from PubChem (CID 16624569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).